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

• ChemBase ID: 184221
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC(C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-12-10-18(23)28-17-11-15(8-9-16(12)17)27-13(2)20(24)22-19(21(25)26)14-6-4-3-5-7-14/h3-11,13,19H,1-2H3,(H,22,24)(H,25,26)
• InChIKey: KKGJKNOQCPDVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240131
• PubChem CID: 3768042

CALCULATED PROPERTIES

• Acid pKa: 3.311051
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6306139
• LogD (pH = 7.4): -0.62076694
• Log P: 2.8029766
• Molar Refractivity: 100.0337 cm^3
• Polarizability: 38.77041 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