(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate

C31H41NO2 — CID 70580600

IUPAC(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(OC(=O)C2CCC(c3ccc(CCC)cc3)CC2)c(C#N)c1
InChIInChI=1S/C31H41NO2/c1-3-5-6-7-8-9-11-25-14-21-30(29(22-25)23-32)34-31(33)28-19-17-27(18-20-28)26-15-12-24(10-4-2)13-16-26/h12-16,21-22,27-28H,3-11,17-20H2,1-2H3
InChIKeyAPBRYHLVTGZOSQ-UHFFFAOYSA-N
MW459.67 g/mol
LogP8.29
Rot. Bonds12

About (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate

(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate (PubChem CID 70580600) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
PubChem CID70580600
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(OC(=O)C2CCC(c3ccc(CCC)cc3)CC2)c(C#N)c1
InChIInChI=1S/C31H41NO2/c1-3-5-6-7-8-9-11-25-14-21-30(29(22-25)23-32)34-31(33)28-19-17-27(18-20-28)26-15-12-24(10-4-2)13-16-26/h12-16,21-22,27-28H,3-11,17-20H2,1-2H3
InChIKeyAPBRYHLVTGZOSQ-UHFFFAOYSA-N
XLogP8.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 58.29
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-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-propylphenyl) cyclohexanecarboxylate
CID 151702628
(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
CID 70581355
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 54490440
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate (CID 70580600) is (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate is CCCCCCCCc1ccc(OC(=O)C2CCC(c3ccc(CCC)cc3)CC2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate?
The InChIKey is APBRYHLVTGZOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO2/c1-3-5-6-7-8-9-11-25-14-21-30(29(22-25)23-32)34-31(33)28-19-17-27(18-20-28)26-15-12-24(10-4-2)13-16-26/h12-16,21-22,27-28H,3-11,17-20H2,1-2H3.
What are the key properties of (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate?
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate has a molecular weight of 459.67 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70580600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).