[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate

C31H34O4 — CID 87398850

IUPAC[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
SMILESCc1cc(CC(C)C)c(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O4/c1-21(2)19-26-20-22(3)28(34-30(32)24-15-9-5-10-16-24)29(27(26)23-13-7-4-8-14-23)35-31(33)25-17-11-6-12-18-25/h5-6,9-12,15-18,20-21,23H,4,7-8,13-14,19H2,1-3H3
InChIKeyGYVFYKPCQXGJMA-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.68
Rot. Bonds7

About [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate

[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate (PubChem CID 87398850) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
PubChem CID87398850
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
SMILESCc1cc(CC(C)C)c(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O4/c1-21(2)19-26-20-22(3)28(34-30(32)24-15-9-5-10-16-24)29(27(26)23-13-7-4-8-14-23)35-31(33)25-17-11-6-12-18-25/h5-6,9-12,15-18,20-21,23H,4,7-8,13-14,19H2,1-3H3
InChIKeyGYVFYKPCQXGJMA-UHFFFAOYSA-N
XLogP7.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate (CID 87398850) is [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate is Cc1cc(CC(C)C)c(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate?
The InChIKey is GYVFYKPCQXGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-21(2)19-26-20-22(3)28(34-30(32)24-15-9-5-10-16-24)29(27(26)23-13-7-4-8-14-23)35-31(33)25-17-11-6-12-18-25/h5-6,9-12,15-18,20-21,23H,4,7-8,13-14,19H2,1-3H3.
What are the key properties of [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate?
[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate has a molecular weight of 470.61 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate is sourced from PubChem (CID 87398850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).