2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase ID: 218115
• Molecular Formular: C21H14ClNO6
• Molecular Mass: 411.79196
• Monoisotopic Mass: 411.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C21H14ClNO6/c1-10-13-7-15(22)16(24)9-18(13)29-21(27)14(10)8-19(25)23-12-3-4-17-11(6-12)2-5-20(26)28-17/h2-7,9,24H,8H2,1H3,(H,23,25)
• InChIKey: FSDNTBYEMLBSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC Traditional name: 2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxochromen-6-yl)acetamide

Database IDs

• PubChem SID: 164274025
• PubChem CID: 16408093

CALCULATED PROPERTIES

• Acid pKa: 6.2130795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0712945
• LogD (pH = 7.4): 1.9804901
• Log P: 3.1475267
• Molar Refractivity: 107.0077 cm^3
• Polarizability: 39.953293 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds