2-methoxy-N-{4-oxo-2-[4-(propan-2-yl)phenyl]-4H-chromen-6-yl}acetamide

• ChemBase ID: 220781
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)NC(=O)COC)c1ccc(cc1)C(C)C
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1)c(=O)cc(o2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H21NO4/c1-13(2)14-4-6-15(7-5-14)20-11-18(23)17-10-16(8-9-19(17)26-20)22-21(24)12-25-3/h4-11,13H,12H2,1-3H3,(H,22,24)
• InChIKey: AEGVREWBQWILDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{4-oxo-2-[4-(propan-2-yl)phenyl]-4H-chromen-6-yl}acetamide
• IUPAC Traditional name: N-[2-(4-isopropylphenyl)-4-oxochromen-6-yl]-2-methoxyacetamide

Database IDs

• PubChem SID: 164276691
• PubChem CID: 42506836

CALCULATED PROPERTIES

• Acid pKa: 13.045341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.275983
• LogD (pH = 7.4): 3.2759821
• Log P: 3.275983
• Molar Refractivity: 102.4784 cm^3
• Polarizability: 38.122852 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds