2-chloro-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)benzamide

• ChemBase ID: 189298
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C18H14ClNO3/c1-10-8-17(21)23-16-7-11(2)15(9-13(10)16)20-18(22)12-5-3-4-6-14(12)19/h3-9H,1-2H3,(H,20,22)
• InChIKey: KJBOBXYMSKBVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide

Database IDs

• PubChem SID: 164245208
• PubChem CID: 587312

CALCULATED PROPERTIES

• Acid pKa: 11.158868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2921042
• LogD (pH = 7.4): 4.292033
• Log P: 4.292105
• Molar Refractivity: 91.2101 cm^3
• Polarizability: 33.802036 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds