N-(4-chloro-2,5-dimethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 189795
• Molecular Formular: C18H14ClNO5
• Molecular Mass: 359.76046
• Monoisotopic Mass: 359.05605023
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1cc(c(cc1OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)c1cc2ccccc2oc1=O)OC
• InChI: InChI=1S/C18H14ClNO5/c1-23-15-9-13(16(24-2)8-12(15)19)20-17(21)11-7-10-5-3-4-6-14(10)25-18(11)22/h3-9H,1-2H3,(H,20,21)
• InChIKey: DYXJBBBMVZXCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2,5-dimethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-(4-chloro-2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide

Database IDs

• PubChem SID: 164245705
• PubChem CID: 986456

CALCULATED PROPERTIES

• Acid pKa: 11.55762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0936065
• LogD (pH = 7.4): 3.093578
• Log P: 3.0936067
• Molar Refractivity: 93.6314 cm^3
• Polarizability: 35.314453 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds