[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate

C27H34O3 — CID 71345427

IUPAC[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-18-26(19-13-23)30-27(28)24-14-16-25(17-15-24)29-20-4-2/h4,12-19,21-22H,2-3,5-11,20H2,1H3
InChIKeyKYAYEXJTRXPWIY-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.32
Rot. Bonds10

About [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate

[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate (PubChem CID 71345427) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
PubChem CID71345427
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-18-26(19-13-23)30-27(28)24-14-16-25(17-15-24)29-20-4-2/h4,12-19,21-22H,2-3,5-11,20H2,1H3
InChIKeyKYAYEXJTRXPWIY-UHFFFAOYSA-N
XLogP7.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate 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-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
CID 19810146
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate (CID 71345427) is [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc(C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate?
The InChIKey is KYAYEXJTRXPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-18-26(19-13-23)30-27(28)24-14-16-25(17-15-24)29-20-4-2/h4,12-19,21-22H,2-3,5-11,20H2,1H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate?
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate has a molecular weight of 406.57 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 71345427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).