(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate

C25H32O3 — CID 23334645

IUPAC(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
SMILESCCC(C)CC1CCC(c2ccc(C(=O)Oc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C25H32O3/c1-4-18(2)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25(26)28-24-15-13-23(27-3)14-16-24/h9-16,18-20H,4-8,17H2,1-3H3
InChIKeyATYNVGYICMGYJT-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.62
Rot. Bonds7

About (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate

(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate (PubChem CID 23334645) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
PubChem CID23334645
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
SMILESCCC(C)CC1CCC(c2ccc(C(=O)Oc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C25H32O3/c1-4-18(2)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25(26)28-24-15-13-23(27-3)14-16-24/h9-16,18-20H,4-8,17H2,1-3H3
InChIKeyATYNVGYICMGYJT-UHFFFAOYSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
(4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139869709
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
The IUPAC name of (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate (CID 23334645) is (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate is CCC(C)CC1CCC(c2ccc(C(=O)Oc3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
The InChIKey is ATYNVGYICMGYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-4-18(2)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25(26)28-24-15-13-23(27-3)14-16-24/h9-16,18-20H,4-8,17H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate has a molecular weight of 380.53 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate is sourced from PubChem (CID 23334645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).