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

C25H24O4 — CID 67424849

IUPAC[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
SMILESCc1ccc(CC(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C25H24O4/c1-17(2)16-21-15-14-18(3)22(28-24(26)19-10-6-4-7-11-19)23(21)29-25(27)20-12-8-5-9-13-20/h4-15,17H,16H2,1-3H3
InChIKeyPCDDAYOJCRBVJO-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.63
Rot. Bonds6

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

[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate (PubChem CID 67424849) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
PubChem CID67424849
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
SMILESCc1ccc(CC(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C25H24O4/c1-17(2)16-21-15-14-18(3)22(28-24(26)19-10-6-4-7-11-19)23(21)29-25(27)20-12-8-5-9-13-20/h4-15,17H,16H2,1-3H3
InChIKeyPCDDAYOJCRBVJO-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-benzoyloxy-6-methyl-3-(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-6-(2-methylpropyl)-3-phenylphenyl] benzoate
CID 67424921
[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
CID 87398850
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 87394221
[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
CID 67424956
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
CID 87398903
[2-benzoyloxy-3,4-di(propan-2-yl)-6-propylphenyl] benzoate
CID 87397433
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011778
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate
CID 159654601

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate (CID 67424849) is [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate is Cc1ccc(CC(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate?
The InChIKey is PCDDAYOJCRBVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-17(2)16-21-15-14-18(3)22(28-24(26)19-10-6-4-7-11-19)23(21)29-25(27)20-12-8-5-9-13-20/h4-15,17H,16H2,1-3H3.
What are the key properties of [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate?
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate has a molecular weight of 388.46 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate is sourced from PubChem (CID 67424849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).