2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}acetic acid

• ChemBase ID: 180997
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCC(=O)O)C)cc2)c1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C20H17NO6/c1-12(20(25)21-11-18(22)23)26-14-7-8-15-16(13-5-3-2-4-6-13)10-19(24)27-17(15)9-14/h2-10,12H,11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: OITDLGFSXSDKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236907
• PubChem CID: 3622218

CALCULATED PROPERTIES

• Acid pKa: 3.1604376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31401557
• LogD (pH = 7.4): -1.451795
• Log P: 2.0003512
• Molar Refractivity: 104.9465 cm^3
• Polarizability: 36.932167 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds