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Home> Hot Product Listed 4   > 4-Pentylphenyl 4-(trans-4-pentylcyclohexyl)benzoate
838818-26-1 structure

4-Pentylphenyl 4-(trans-4-pentylcyclohexyl)benzoate

Iupac Name:2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CAS No.:838818-26-1
Molecular Weight:521.595
Molecular Formula:C6H4F2S (isomer)
Names and Identifiers
Synonyms

(4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate 4-n-pentylphenyl trans-4-(4-n-pentylcyclohexyl)benzoate 4-pentylphenyl 4-(4-pentylcyclohexyl)benzoate 4-PENTYLPHENYL 4-(TRANS-4-PENTYLCYCLOHEXYL)-BENZOATE AK325988 AKOS027327541 AN-36220 mfcd11053462 SCHEMBL9351271 SCHEMBL9351278 trans-4-(4-n-pentylcyclohexyl)benzoic acid 4-n-pentylphenyl ester ZINC100003633

Inchi
InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
InChkey
RNUXIZKXJOGYQP-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6
Properties
Density
1.49
Flash Point
53°C
Computational chemical data
  • Molecular Weight:521.595g/mol
  • Molecular Formula:C6H4F2S
  • Compound Is Canonicalized:True
  • Exact Mass:521.152
  • Monoisotopic Mass:521.152
  • Complexity:803
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:0
  • 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: AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAADx9AAAHgQIAAAADAzF2wa/1tcMFAiq Ajd3dACS2Ct1IrAd2CE+bNiMLvLkvZuEMShkzjPI6ae4y8COgEACAAAQAAAAgAQAACAAAAAAAAAA AA==
 
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