N-(6-chloro-2-oxo-2H-chromen-3-yl)-4-methoxybenzamide

• ChemBase ID: 194092
• Molecular Formular: C17H12ClNO4
• Molecular Mass: 329.73448
• Monoisotopic Mass: 329.04548555
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C17H12ClNO4/c1-22-13-5-2-10(3-6-13)16(20)19-14-9-11-8-12(18)4-7-15(11)23-17(14)21/h2-9H,1H3,(H,19,20)
• InChIKey: CFSOGHGFMFPDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-2-oxo-2H-chromen-3-yl)-4-methoxybenzamide
• IUPAC Traditional name: N-(6-chloro-2-oxochromen-3-yl)-4-methoxybenzamide

Database IDs

• PubChem SID: 164250002
• PubChem CID: 754160

CALCULATED PROPERTIES

• Acid pKa: 13.208293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0187488
• LogD (pH = 7.4): 3.0187483
• Log P: 3.0187488
• Molar Refractivity: 86.5558 cm^3
• Polarizability: 32.545734 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds