[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate

C26H26O4 — CID 67424956

IUPAC[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
SMILESCCc1cc(CC(C)C)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H26O4/c1-4-20-16-19(15-18(2)3)17-23(29-25(27)21-11-7-5-8-12-21)24(20)30-26(28)22-13-9-6-10-14-22/h5-14,16-18H,4,15H2,1-3H3
InChIKeyPSRUZCQKOAEYMS-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.89
Rot. Bonds7

About [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate

[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate (PubChem CID 67424956) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
PubChem CID67424956
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
SMILESCCc1cc(CC(C)C)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H26O4/c1-4-20-16-19(15-18(2)3)17-23(29-25(27)21-11-7-5-8-12-21)24(20)30-26(28)22-13-9-6-10-14-22/h5-14,16-18H,4,15H2,1-3H3
InChIKeyPSRUZCQKOAEYMS-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-benzoyloxy-3-ethyl-5-(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

Related Compounds

(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849
[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate
CID 67424921
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(2-benzoyloxy-6-ethyl-3,4-diphenylphenyl) benzoate
CID 87393935
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate
CID 159654601
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate (CID 67424956) is [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate is CCc1cc(CC(C)C)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate?
The InChIKey is PSRUZCQKOAEYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-4-20-16-19(15-18(2)3)17-23(29-25(27)21-11-7-5-8-12-21)24(20)30-26(28)22-13-9-6-10-14-22/h5-14,16-18H,4,15H2,1-3H3.
What are the key properties of [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate?
[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate is sourced from PubChem (CID 67424956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).