[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate

C26H32O2 — CID 54254635

IUPAC[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)C3CCC(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H32O2/c1-19-7-9-21(10-8-19)23-15-17-25(18-16-23)28-26(27)24-13-11-22(12-14-24)20-5-3-2-4-6-20/h7-10,15-18,20,22,24H,2-6,11-14H2,1H3
InChIKeyBXFGNAWOJQAFGG-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.95
Rot. Bonds4

About [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate

[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate (PubChem CID 54254635) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
PubChem CID54254635
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)C3CCC(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H32O2/c1-19-7-9-21(10-8-19)23-15-17-25(18-16-23)28-26(27)24-13-11-22(12-14-24)20-5-3-2-4-6-20/h7-10,15-18,20,22,24H,2-6,11-14H2,1H3
InChIKeyBXFGNAWOJQAFGG-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
CID 6266798
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(4-methylphenyl) 1-(4-methylphenyl)piperidine-4-carboxylate
CID 139337231
[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 23516334
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate (CID 54254635) is [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate is Cc1ccc(-c2ccc(OC(=O)C3CCC(C4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
The InChIKey is BXFGNAWOJQAFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2/c1-19-7-9-21(10-8-19)23-15-17-25(18-16-23)28-26(27)24-13-11-22(12-14-24)20-5-3-2-4-6-20/h7-10,15-18,20,22,24H,2-6,11-14H2,1H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate is sourced from PubChem (CID 54254635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).