[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate

C23H28O2 — CID 3093775

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H28O2/c1-3-4-18-7-11-19(12-8-18)20-13-15-22(16-14-20)25-23(24)21-9-5-17(2)6-10-21/h5-6,9-10,13-16,18-19H,3-4,7-8,11-12H2,1-2H3
InChIKeyBSMNCEKAWHCQMZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.29
Rot. Bonds5

About [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate

[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate (PubChem CID 3093775) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
PubChem CID3093775
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H28O2/c1-3-4-18-7-11-19(12-8-18)20-13-15-22(16-14-20)25-23(24)21-9-5-17(2)6-10-21/h5-6,9-10,13-16,18-19H,3-4,7-8,11-12H2,1-2H3
InChIKeyBSMNCEKAWHCQMZ-UHFFFAOYSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.29
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-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
CID 67586236
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate (CID 3093775) is [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate is CCCC1CCC(c2ccc(OC(=O)c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate?
The InChIKey is BSMNCEKAWHCQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-4-18-7-11-19(12-8-18)20-13-15-22(16-14-20)25-23(24)21-9-5-17(2)6-10-21/h5-6,9-10,13-16,18-19H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate?
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate has a molecular weight of 336.48 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 3093775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).