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N'-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}-2-(1H-pyrrol-1-yl)benzohydrazide structure
N'-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}-2-(1H-pyrrol-1-yl)benzohydrazide structure

N'-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}-2-(1H-pyrrol-1-yl)benzohydrazide

Iupac Name:5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,
6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,
6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CAS No.: 489-32-7
Molecular Weight:676.6617
Modify Date.: 2022-07-19 10:26
1. Names and Identifiers
1.1 Name
N'-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}-2-(1H-pyrrol-1-yl)benzohydrazide
1.2 CAS No.
489-32-7
1.3 CID
5318997
1.4 Molecular Formula
C35H37NO7 (isomer)
1.5 Inchi
InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
1.6 InChkey
TZJALUIVHRYQQB-XLRXWWTNSA-N
1.7 Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
1.8 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
2. Properties
3.1 Density
1.7±0.1 g/cm3 (Predicted)
3.1 Melting point
223-225℃
3.1 Refractive index
1.679
3.1 Flash Point
371.1±31.5 °C (Predicted)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
676.23700
3.1 PSA
238.20000
3.1 logP
0.06790
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
DJ2980500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 676.6617g/mol
  • Molecular Formula: C35H37NO7
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.7
  • Exact Mass: 676.23672056
  • Monoisotopic Mass: 676.23672056
  • Complexity: 1170
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 15
  • Topological Polar Surface Area: 234
  • Heavy Atom Count: 48
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==
7. Realated Product Infomation