(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate

C27H33NO2 — CID 70581355

IUPAC(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(OC(=O)C2CCC(c3ccc(CC(C)CC)cc3)CC2)c(C#N)c1
InChIInChI=1S/C27H33NO2/c1-4-19(3)16-21-6-9-22(10-7-21)23-11-13-24(14-12-23)27(29)30-26-15-8-20(5-2)17-25(26)18-28/h6-10,15,17,19,23-24H,4-5,11-14,16H2,1-3H3
InChIKeyNYTIGRFUUYRKDV-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.59
Rot. Bonds7

About (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate

(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 70581355) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
PubChem CID70581355
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(OC(=O)C2CCC(c3ccc(CC(C)CC)cc3)CC2)c(C#N)c1
InChIInChI=1S/C27H33NO2/c1-4-19(3)16-21-6-9-22(10-7-21)23-11-13-24(14-12-23)27(29)30-26-15-8-20(5-2)17-25(26)18-28/h6-10,15,17,19,23-24H,4-5,11-14,16H2,1-3H3
InChIKeyNYTIGRFUUYRKDV-UHFFFAOYSA-N
XLogP6.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 70580393
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
CID 70580335
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(2-cyano-4-propylphenyl) cyclohexanecarboxylate
CID 151702628
(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
(5-ethyl-2-methoxyphenyl) cyclopropanecarboxylate
CID 175074600
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58699457

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate (CID 70581355) is (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate is CCc1ccc(OC(=O)C2CCC(c3ccc(CC(C)CC)cc3)CC2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is NYTIGRFUUYRKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-4-19(3)16-21-6-9-22(10-7-21)23-11-13-24(14-12-23)27(29)30-26-15-8-20(5-2)17-25(26)18-28/h6-10,15,17,19,23-24H,4-5,11-14,16H2,1-3H3.
What are the key properties of (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate?
(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70581355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).