2-chloro-N-(4-oxo-2-phenyl-4H-chromen-3-yl)acetamide

• ChemBase ID: 83589
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: o1c(c(c(=O)c2ccccc12)NC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)Nc1c(oc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C17H12ClNO3/c18-10-14(20)19-15-16(21)12-8-4-5-9-13(12)22-17(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
• InChIKey: CNQPCXHLPXNLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-oxo-2-phenyl-4H-chromen-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-oxo-2-phenylchromen-3-yl)acetamide
• Synonyms: N1-(4-oxo-2-phenyl-4H-chromen-3-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00102488
• PubChem SID: 162070706
• PubChem CID: 2780566

CALCULATED PROPERTIES

• Acid pKa: 12.253303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4395702
• LogD (pH = 7.4): 2.439565
• Log P: 2.4395702
• Molar Refractivity: 84.7931 cm^3
• Polarizability: 31.987871 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true