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Benzamide,3,4-dichloro-N-[[[4-[(4-chloro-1-naphthalenyl)oxy]-3-methylphenyl]amino]carbonyl]- structure
Benzamide,3,4-dichloro-N-[[[4-[(4-chloro-1-naphthalenyl)oxy]-3-methylphenyl]amino]carbonyl]- structure

Benzamide,3,4-dichloro-N-[[[4-[(4-chloro-1-naphthalenyl)oxy]-3-methylphenyl]amino]carbonyl]-

Iupac Name:[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CAS No.:126784-99-4
Molecular Weight:475.629
1. Names and Identifiers
1.1 Name
Benzamide,3,4-dichloro-N-[[[4-[(4-chloro-1-naphthalenyl)oxy]-3-methylphenyl]amino]carbonyl]-
1.2 CAS No.
126784-99-4
1.3 CID
130904
1.4 Molecular Formula
C25H17Cl3N2O3 (isomer)
1.5 Inchi
InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
1.6 InChkey
OOLLAFOLCSJHRE-ZHAKMVSLSA-N
1.7 Canonical Smiles
CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C
1.8 Isomers Smiles
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C
2. Properties
3.1 Melting Point
183-185 °C
3.2 Vapour
2.77E-16mmHg at 25°C
3.3 Refractive Index
1.593
3. Safety and Handling
4.1 Hazard Note
H361fd
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:475.629g/mol
  • Molecular Formula:C25H17Cl3N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:475.27225866
  • Monoisotopic Mass:475.27225866
  • Complexity:984
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:63.7
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Ulipristal acetate is a selective progesterone receptor modulator.5 It is a partial agonist, exerting agonist and antagonist activity at the progesterone receptor. While it has been used in the medical management of uterine fibroids,6 it is more commonly used for emergency contraception. Ulipristal...
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