4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}benzamide

• ChemBase ID: 222045
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1ccc(C(=O)N)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H20N2O6/c1-20(2)9-15(24)18-14(23)7-13(8-16(18)28-20)27-10-17(25)22-12-5-3-11(4-6-12)19(21)26/h3-8,23H,9-10H2,1-2H3,(H2,21,26)(H,22,25)
• InChIKey: ZDFUQGRWLIOBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}benzamide
• IUPAC Traditional name: 4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}benzamide

Database IDs

• PubChem SID: 164277955
• PubChem CID: 39377587

CALCULATED PROPERTIES

• Acid pKa: 9.874871
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9603862
• LogD (pH = 7.4): 1.9589636
• Log P: 1.9604044
• Molar Refractivity: 102.0057 cm^3
• Polarizability: 38.20025 Å^3
• Polar Surface Area: 127.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds