[3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone

C16H13ClO2 — CID 138963399

IUPAC[3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO2/c1-10-4-2-3-5-13(10)14(18)16-15(19-16)11-6-8-12(17)9-7-11/h2-9,15-16H,1H3
InChIKeyQKSCQVULEHBOIO-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.97
Rot. Bonds3

About [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone

[3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone (PubChem CID 138963399) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone
PubChem CID138963399
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name[3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO2/c1-10-4-2-3-5-13(10)14(18)16-15(19-16)11-6-8-12(17)9-7-11/h2-9,15-16H,1H3
InChIKeyQKSCQVULEHBOIO-UHFFFAOYSA-N
XLogP3.97
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone (CID 138963399) is [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)C1OC1c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone?
The InChIKey is QKSCQVULEHBOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-10-4-2-3-5-13(10)14(18)16-15(19-16)11-6-8-12(17)9-7-11/h2-9,15-16H,1H3.
What are the key properties of [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone?
[3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone has a molecular weight of 272.73 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)oxiran-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 138963399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).