(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate

C32H30O4 — CID 87394111

IUPAC(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
SMILESCCCCc1c(-c2ccccc2)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C32H30O4/c1-3-5-21-27-28(24-15-9-6-10-16-24)22-23(4-2)29(35-31(33)25-17-11-7-12-18-25)30(27)36-32(34)26-19-13-8-14-20-26/h6-20,22H,3-5,21H2,1-2H3
InChIKeyPIRSIRRNGBTJKX-UHFFFAOYSA-N
MW478.59 g/mol
LogP7.70
Rot. Bonds9

About (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate

(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate (PubChem CID 87394111) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
PubChem CID87394111
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
SMILESCCCCc1c(-c2ccccc2)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C32H30O4/c1-3-5-21-27-28(24-15-9-6-10-16-24)22-23(4-2)29(35-31(33)25-17-11-7-12-18-25)30(27)36-32(34)26-19-13-8-14-20-26/h6-20,22H,3-5,21H2,1-2H3
InChIKeyPIRSIRRNGBTJKX-UHFFFAOYSA-N
XLogP7.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) 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-butyl-6-ethyl-4-phenylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate (CID 87394111) is (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate is CCCCc1c(-c2ccccc2)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate?
The InChIKey is PIRSIRRNGBTJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4/c1-3-5-21-27-28(24-15-9-6-10-16-24)22-23(4-2)29(35-31(33)25-17-11-7-12-18-25)30(27)36-32(34)26-19-13-8-14-20-26/h6-20,22H,3-5,21H2,1-2H3.
What are the key properties of (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate?
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate has a molecular weight of 478.59 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate is sourced from PubChem (CID 87394111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).