(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate

C27H31F2NO2 — CID 23052125

IUPAC(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)cc1
InChIInChI=1S/C27H31F2NO2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31)32-24-17-16-23(18-30)25(28)26(24)29/h8-11,16-17,21-22H,2-7,12-15H2,1H3
InChIKeyHQSOMRGIIILVQB-UHFFFAOYSA-N
MW439.55 g/mol
LogP7.23
Rot. Bonds9

About (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate

(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate (PubChem CID 23052125) has the molecular formula C27H31F2NO2 and a molecular weight of 439.55 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
PubChem CID23052125
Molecular FormulaC27H31F2NO2
Molecular Weight439.55 g/mol
Exact Mass439.23
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)cc1
InChIInChI=1S/C27H31F2NO2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31)32-24-17-16-23(18-30)25(28)26(24)29/h8-11,16-17,21-22H,2-7,12-15H2,1H3
InChIKeyHQSOMRGIIILVQB-UHFFFAOYSA-N
XLogP7.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
CID 70580335
[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 70580393
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate (CID 23052125) is (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate is CCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)cc1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The InChIKey is HQSOMRGIIILVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31)32-24-17-16-23(18-30)25(28)26(24)29/h8-11,16-17,21-22H,2-7,12-15H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23052125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).