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

• ChemBase ID: 181766
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCC(=O)O)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C20H17NO6/c22-18(21-9-8-19(23)24)12-26-14-6-7-15-16(13-4-2-1-3-5-13)11-20(25)27-17(15)10-14/h1-7,10-11H,8-9,12H2,(H,21,22)(H,23,24)
• InChIKey: OQDPNIQCFQXYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237676
• PubChem CID: 1551912

CALCULATED PROPERTIES

• Acid pKa: 3.6394722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18866535
• LogD (pH = 7.4): -1.6602547
• Log P: 1.6685997
• Molar Refractivity: 105.152 cm^3
• Polarizability: 36.93232 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds