3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 239976
• Molecular Formular: C16H11ClN2O2
• Molecular Mass: 298.72374
• Monoisotopic Mass: 298.05090528
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Cc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H11ClN2O2/c17-11-7-5-10(6-8-11)15(20)9-14-16(21)19-13-4-2-1-3-12(13)18-14/h1-8H,9H2,(H,19,21)
• InChIKey: PFUPENWSRATQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[2-(4-chlorophenyl)-2-oxoethyl]-1H-quinoxalin-2-one
• Synonyms: 3-[2-(4-chlorophenyl)-2-oxoethyl]quinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD00503245
• PubChem SID: 164295886
• PubChem CID: 587596

CALCULATED PROPERTIES

• Acid pKa: 11.444919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4794533
• LogD (pH = 7.4): 3.4794297
• Log P: 3.4794674
• Molar Refractivity: 83.9206 cm^3
• Polarizability: 30.395111 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%