3-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 220899
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C20H17NO7/c22-14-8-13(27-11-18(24)21-7-6-19(25)26)9-17-20(14)15(23)10-16(28-17)12-4-2-1-3-5-12/h1-5,8-10,22H,6-7,11H2,(H,21,24)(H,25,26)
• InChIKey: YFYSBTUGCIVDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164276809
• PubChem CID: 42506988

CALCULATED PROPERTIES

• Acid pKa: 3.4228675
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.30021146
• LogD (pH = 7.4): -1.6607008
• Log P: 1.7658613
• Molar Refractivity: 99.0028 cm^3
• Polarizability: 37.563736 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds