(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate

C24H30O2 — CID 139656979

IUPAC(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C24H30O2/c1-2-3-5-10-19-15-17-21(18-16-19)24(25)26-23-14-9-8-13-22(23)20-11-6-4-7-12-20/h4,6-9,11-14,19,21H,2-3,5,10,15-18H2,1H3
InChIKeySWRFZZOPDJVKRB-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.65
Rot. Bonds7

About (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate

(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 139656979) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID139656979
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C24H30O2/c1-2-3-5-10-19-15-17-21(18-16-19)24(25)26-23-14-9-8-13-22(23)20-11-6-4-7-12-20/h4,6-9,11-14,19,21H,2-3,5,10,15-18H2,1H3
InChIKeySWRFZZOPDJVKRB-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenylphenyl) cyclopropanecarboxylate
CID 91695306
[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 19871767
(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate
CID 19207032
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate (CID 139656979) is (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is SWRFZZOPDJVKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-2-3-5-10-19-15-17-21(18-16-19)24(25)26-23-14-9-8-13-22(23)20-11-6-4-7-12-20/h4,6-9,11-14,19,21H,2-3,5,10,15-18H2,1H3.
What are the key properties of (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate?
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 139656979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).