(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate

C31H34O4 — CID 87398676

IUPAC(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
SMILESCCCc1c(C2CCCCC2)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O4/c1-3-14-26-27(23-15-8-5-9-16-23)21-22(4-2)28(34-30(32)24-17-10-6-11-18-24)29(26)35-31(33)25-19-12-7-13-20-25/h6-7,10-13,17-21,23H,3-5,8-9,14-16H2,1-2H3
InChIKeyZQRNKRRXFOQXFY-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.69
Rot. Bonds8

About (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate

(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate (PubChem CID 87398676) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
PubChem CID87398676
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
SMILESCCCc1c(C2CCCCC2)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O4/c1-3-14-26-27(23-15-8-5-9-16-23)21-22(4-2)28(34-30(32)24-17-10-6-11-18-24)29(26)35-31(33)25-19-12-7-13-20-25/h6-7,10-13,17-21,23H,3-5,8-9,14-16H2,1-2H3
InChIKeyZQRNKRRXFOQXFY-UHFFFAOYSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
CID 87397978
[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 87394221
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
CID 67433578
(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate
CID 87397724
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111
(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate
CID 87393900
[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
CID 87398850
(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
CID 67430092
(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate
CID 67424702

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate (CID 87398676) is (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate is CCCc1c(C2CCCCC2)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate?
The InChIKey is ZQRNKRRXFOQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-3-14-26-27(23-15-8-5-9-16-23)21-22(4-2)28(34-30(32)24-17-10-6-11-18-24)29(26)35-31(33)25-19-12-7-13-20-25/h6-7,10-13,17-21,23H,3-5,8-9,14-16H2,1-2H3.
What are the key properties of (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate?
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate has a molecular weight of 470.61 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate is sourced from PubChem (CID 87398676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).