(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate

C36H51NO2 — CID 70582337

IUPAC(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCc1ccc(OC(=O)C2CCC(c3ccc(CCCCCCC)cc3)CC2)c(C#N)c1
InChIInChI=1S/C36H51NO2/c1-3-5-7-9-10-12-14-16-30-19-26-35(34(27-30)28-37)39-36(38)33-24-22-32(23-25-33)31-20-17-29(18-21-31)15-13-11-8-6-4-2/h17-21,26-27,32-33H,3-16,22-25H2,1-2H3
InChIKeyVTCXGZLZSXCFKP-UHFFFAOYSA-N
MW529.81 g/mol
LogP10.24
Rot. Bonds17

About (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate

(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate (PubChem CID 70582337) has the molecular formula C36H51NO2 and a molecular weight of 529.81 g/mol. Its IUPAC name is (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
PubChem CID70582337
Molecular FormulaC36H51NO2
Molecular Weight529.81 g/mol
Exact Mass529.39
IUPAC Name(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCc1ccc(OC(=O)C2CCC(c3ccc(CCCCCCC)cc3)CC2)c(C#N)c1
InChIInChI=1S/C36H51NO2/c1-3-5-7-9-10-12-14-16-30-19-26-35(34(27-30)28-37)39-36(38)33-24-22-32(23-25-33)31-20-17-29(18-21-31)15-13-11-8-6-4-2/h17-21,26-27,32-33H,3-16,22-25H2,1-2H3
InChIKeyVTCXGZLZSXCFKP-UHFFFAOYSA-N
XLogP10.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 510.24
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

(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-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
CID 70581355
(2-cyano-4-propylphenyl) cyclohexanecarboxylate
CID 151702628
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
CID 19984310
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate (CID 70582337) is (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate is CCCCCCCCCc1ccc(OC(=O)C2CCC(c3ccc(CCCCCCC)cc3)CC2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The InChIKey is VTCXGZLZSXCFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO2/c1-3-5-7-9-10-12-14-16-30-19-26-35(34(27-30)28-37)39-36(38)33-24-22-32(23-25-33)31-20-17-29(18-21-31)15-13-11-8-6-4-2/h17-21,26-27,32-33H,3-16,22-25H2,1-2H3.
What are the key properties of (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate has a molecular weight of 529.81 g/mol, XLogP of 10.24, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70582337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).