[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate

C21H15ClO3 — CID 14087283

IUPAC[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H15ClO3/c22-18-13-11-16(12-14-18)20(19(23)15-7-3-1-4-8-15)25-21(24)17-9-5-2-6-10-17/h1-14,20H
InChIKeyPDSOTZZWMVTHLQ-UHFFFAOYSA-N
MW350.80 g/mol
LogP5.12
Rot. Bonds5

About [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate (PubChem CID 14087283) has the molecular formula C21H15ClO3 and a molecular weight of 350.80 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
PubChem CID14087283
Molecular FormulaC21H15ClO3
Molecular Weight350.80 g/mol
Exact Mass350.07
IUPAC Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H15ClO3/c22-18-13-11-16(12-14-18)20(19(23)15-7-3-1-4-8-15)25-21(24)17-9-5-2-6-10-17/h1-14,20H
InChIKeyPDSOTZZWMVTHLQ-UHFFFAOYSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.80
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate?
The IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate (CID 14087283) is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate is O=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate?
The InChIKey is PDSOTZZWMVTHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO3/c22-18-13-11-16(12-14-18)20(19(23)15-7-3-1-4-8-15)25-21(24)17-9-5-2-6-10-17/h1-14,20H.
What are the key properties of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate?
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate has a molecular weight of 350.80 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzoate is sourced from PubChem (CID 14087283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).