(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate

C27H34O2 — CID 142331705

IUPAC(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
SMILESC=C(C)c1ccc(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O2/c1-4-5-6-7-21-8-10-23(11-9-21)24-12-14-25(15-13-24)27(28)29-26-18-16-22(17-19-26)20(2)3/h12-19,21,23H,2,4-11H2,1,3H3
InChIKeyOPDCTJUQQHQVHK-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.79
Rot. Bonds8

About (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate

(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate (PubChem CID 142331705) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
PubChem CID142331705
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
SMILESC=C(C)c1ccc(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O2/c1-4-5-6-7-21-8-10-23(11-9-21)24-12-14-25(15-13-24)27(28)29-26-18-16-22(17-19-26)20(2)3/h12-19,21,23H,2,4-11H2,1,3H3
InChIKeyOPDCTJUQQHQVHK-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.79
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

(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
nitroxyl;1-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-4-(4-prop-1-en-2-ylphenyl)benzene
CID 142282808
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848

Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate (CID 142331705) is (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate is C=C(C)c1ccc(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is OPDCTJUQQHQVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-4-5-6-7-21-8-10-23(11-9-21)24-12-14-25(15-13-24)27(28)29-26-18-16-22(17-19-26)20(2)3/h12-19,21,23H,2,4-11H2,1,3H3.
What are the key properties of (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate?
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 390.57 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 142331705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).