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

• ChemBase ID: 218519
• Molecular Formular: C22H16ClNO6
• Molecular Mass: 425.81854
• Monoisotopic Mass: 425.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C22H16ClNO6/c1-11-14-8-16(23)19(28-2)10-18(14)30-22(27)15(11)9-20(25)24-13-4-5-17-12(7-13)3-6-21(26)29-17/h3-8,10H,9H2,1-2H3,(H,24,25)
• InChIKey: WBHPUAFFMAACJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274429
• PubChem CID: 16408480

CALCULATED PROPERTIES

• Acid pKa: 10.952923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2934191
• LogD (pH = 7.4): 3.2932992
• Log P: 3.2934208
• Molar Refractivity: 111.49 cm^3
• Polarizability: 41.853313 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds