(3-butanoylphenyl) benzoate

C17H16O3 — CID 141249962

IUPAC(3-butanoylphenyl) benzoate
SMILESCCCC(=O)c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-2-7-16(18)14-10-6-11-15(12-14)20-17(19)13-8-4-3-5-9-13/h3-6,8-12H,2,7H2,1H3
InChIKeyBUSYNZWGEMPJHZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.89
Rot. Bonds5

About (3-butanoylphenyl) benzoate

(3-butanoylphenyl) benzoate (PubChem CID 141249962) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3-butanoylphenyl) benzoate.

Molecular Properties

Compound Name(3-butanoylphenyl) benzoate
PubChem CID141249962
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(3-butanoylphenyl) benzoate
SMILESCCCC(=O)c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-2-7-16(18)14-10-6-11-15(12-14)20-17(19)13-8-4-3-5-9-13/h3-6,8-12H,2,7H2,1H3
InChIKeyBUSYNZWGEMPJHZ-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-butanoylphenyl) 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

1-phenylbutan-1-one
CID 10315
(4-pentanoylphenyl) benzoate
CID 175812207
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
1-phenylbutan-1-one;hydrobromide
CID 139638507
[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride
CID 139759646
(2-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057
(5-bromo-2-butanoylphenyl) benzoate
CID 141249988
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409

Frequently Asked Questions

What is the IUPAC name of (3-butanoylphenyl) benzoate?
The IUPAC name of (3-butanoylphenyl) benzoate (CID 141249962) is (3-butanoylphenyl) benzoate.
What is the SMILES notation for (3-butanoylphenyl) benzoate?
The canonical SMILES for (3-butanoylphenyl) benzoate is CCCC(=O)c1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of (3-butanoylphenyl) benzoate?
The InChIKey is BUSYNZWGEMPJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-7-16(18)14-10-6-11-15(12-14)20-17(19)13-8-4-3-5-9-13/h3-6,8-12H,2,7H2,1H3.
What are the key properties of (3-butanoylphenyl) benzoate?
(3-butanoylphenyl) benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butanoylphenyl) benzoate is sourced from PubChem (CID 141249962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).