(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate

C26H31NO2 — CID 70581533

IUPAC(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(OC(=O)C2CCC(c3ccc(C)cc3)CC2)c(C#N)c1
InChIInChI=1S/C26H31NO2/c1-3-4-5-6-20-9-16-25(24(17-20)18-27)29-26(28)23-14-12-22(13-15-23)21-10-7-19(2)8-11-21/h7-11,16-17,22-23H,3-6,12-15H2,1-2H3
InChIKeyRUMJKDXLVOCCKV-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.48
Rot. Bonds7

About (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate

(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate (PubChem CID 70581533) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
PubChem CID70581533
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(OC(=O)C2CCC(c3ccc(C)cc3)CC2)c(C#N)c1
InChIInChI=1S/C26H31NO2/c1-3-4-5-6-20-9-16-25(24(17-20)18-27)29-26(28)23-14-12-22(13-15-23)21-10-7-19(2)8-11-21/h7-11,16-17,22-23H,3-6,12-15H2,1-2H3
InChIKeyRUMJKDXLVOCCKV-UHFFFAOYSA-N
XLogP6.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.48
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-(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
5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
CID 19984310
(2-cyano-4-propylphenyl) cyclohexanecarboxylate
CID 151702628
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate (CID 70581533) is (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate is CCCCCc1ccc(OC(=O)C2CCC(c3ccc(C)cc3)CC2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate?
The InChIKey is RUMJKDXLVOCCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-3-4-5-6-20-9-16-25(24(17-20)18-27)29-26(28)23-14-12-22(13-15-23)21-10-7-19(2)8-11-21/h7-11,16-17,22-23H,3-6,12-15H2,1-2H3.
What are the key properties of (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate?
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70581533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).