[2-(2-oxopropyl)phenyl] 3-chlorobenzoate

C16H13ClO3 — CID 687479

IUPAC[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
SMILESCC(=O)Cc1ccccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClO3/c1-11(18)9-12-5-2-3-8-15(12)20-16(19)13-6-4-7-14(17)10-13/h2-8,10H,9H2,1H3
InChIKeyDOGUWEOCABIMBM-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.69
Rot. Bonds4

About [2-(2-oxopropyl)phenyl] 3-chlorobenzoate

[2-(2-oxopropyl)phenyl] 3-chlorobenzoate (PubChem CID 687479) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is [2-(2-oxopropyl)phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
PubChem CID687479
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
SMILESCC(=O)Cc1ccccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClO3/c1-11(18)9-12-5-2-3-8-15(12)20-16(19)13-6-4-7-14(17)10-13/h2-8,10H,9H2,1H3
InChIKeyDOGUWEOCABIMBM-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2-oxopropyl)phenyl] 3-chlorobenzoate 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-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
(2-acetamidophenyl) 3-chlorobenzoate
CID 23011243
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
[2-(3-oxobutyl)phenyl] benzoate
CID 143135304
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
CID 21455213
[2-(2-methoxy-2-oxoethyl)phenyl] 5-chloropyridine-3-carboxylate
CID 46933527
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
CID 2818675

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxopropyl)phenyl] 3-chlorobenzoate?
The IUPAC name of [2-(2-oxopropyl)phenyl] 3-chlorobenzoate (CID 687479) is [2-(2-oxopropyl)phenyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(2-oxopropyl)phenyl] 3-chlorobenzoate?
The canonical SMILES for [2-(2-oxopropyl)phenyl] 3-chlorobenzoate is CC(=O)Cc1ccccc1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-(2-oxopropyl)phenyl] 3-chlorobenzoate?
The InChIKey is DOGUWEOCABIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-11(18)9-12-5-2-3-8-15(12)20-16(19)13-6-4-7-14(17)10-13/h2-8,10H,9H2,1H3.
What are the key properties of [2-(2-oxopropyl)phenyl] 3-chlorobenzoate?
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate has a molecular weight of 288.73 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopropyl)phenyl] 3-chlorobenzoate is sourced from PubChem (CID 687479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).