[2-(2-oxopropoxy)phenyl] benzoate

C16H14O4 — CID 2142046

IUPAC[2-(2-oxopropoxy)phenyl] benzoate
SMILESCC(=O)COc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H14O4/c1-12(17)11-19-14-9-5-6-10-15(14)20-16(18)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyCKLFCGYGRUSIBN-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.87
Rot. Bonds5

About [2-(2-oxopropoxy)phenyl] benzoate

[2-(2-oxopropoxy)phenyl] benzoate (PubChem CID 2142046) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is [2-(2-oxopropoxy)phenyl] benzoate.

Molecular Properties

Compound Name[2-(2-oxopropoxy)phenyl] benzoate
PubChem CID2142046
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name[2-(2-oxopropoxy)phenyl] benzoate
SMILESCC(=O)COc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H14O4/c1-12(17)11-19-14-9-5-6-10-15(14)20-16(18)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyCKLFCGYGRUSIBN-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-oxopropoxy)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-(2-oxopropoxy)phenyl] 3-methoxybenzoate
CID 51055617
(2-phenacyloxyphenyl) acetate
CID 2303836
[2-(3-oxobutyl)phenyl] benzoate
CID 143135304
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187630
(3-benzoyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187631
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
(2-nitrooxyphenyl) benzoate
CID 151932386
(2-tert-butylphenyl) benzoate
CID 734595
(2-cyanatophenyl) benzoate
CID 151830190
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxopropoxy)phenyl] benzoate?
The IUPAC name of [2-(2-oxopropoxy)phenyl] benzoate (CID 2142046) is [2-(2-oxopropoxy)phenyl] benzoate.
What is the SMILES notation for [2-(2-oxopropoxy)phenyl] benzoate?
The canonical SMILES for [2-(2-oxopropoxy)phenyl] benzoate is CC(=O)COc1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(2-oxopropoxy)phenyl] benzoate?
The InChIKey is CKLFCGYGRUSIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-12(17)11-19-14-9-5-6-10-15(14)20-16(18)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of [2-(2-oxopropoxy)phenyl] benzoate?
[2-(2-oxopropoxy)phenyl] benzoate has a molecular weight of 270.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopropoxy)phenyl] benzoate is sourced from PubChem (CID 2142046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).