N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]cyclopropanecarboxamide

• ChemBase ID: 220809
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)C1CC1)c2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)C1CC1
• InChI: InChI=1S/C20H17NO4/c1-24-15-7-4-12(5-8-15)19-11-17(22)16-10-14(6-9-18(16)25-19)21-20(23)13-2-3-13/h4-11,13H,2-3H2,1H3,(H,21,23)
• InChIKey: FSIBADRGKJMFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]cyclopropanecarboxamide

Database IDs

• PubChem SID: 164276719
• PubChem CID: 42506871

CALCULATED PROPERTIES

• Acid pKa: 14.087298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8272204
• LogD (pH = 7.4): 2.8272204
• Log P: 2.8272204
• Molar Refractivity: 95.6966 cm^3
• Polarizability: 35.61789 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds