methyl 2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetate

• ChemBase ID: 219457
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C20H17NO7/c1-26-19(25)10-21-18(24)11-27-13-7-14(22)20-15(23)9-16(28-17(20)8-13)12-5-3-2-4-6-12/h2-9,22H,10-11H2,1H3,(H,21,24)
• InChIKey: WUHOOPOSQVWQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetate
• IUPAC Traditional name: methyl 2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}acetate

Database IDs

• PubChem SID: 164275367
• PubChem CID: 16409362

CALCULATED PROPERTIES

• Acid pKa: 8.547909
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.674357
• LogD (pH = 7.4): 1.6451511
• Log P: 1.6747426
• Molar Refractivity: 99.0725 cm^3
• Polarizability: 37.80682 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds