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

• ChemBase ID: 205899
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H17NO7/c1-26-13-4-2-12(3-5-13)16-9-20(25)28-17-8-14(6-7-15(16)17)27-11-18(22)21-10-19(23)24/h2-9H,10-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: ZIDNNJKFHXAOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetic acid
• IUPAC Traditional name: (2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)acetic acid

Database IDs

• PubChem SID: 164261809
• PubChem CID: 1775293

CALCULATED PROPERTIES

• Acid pKa: 3.0402653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1518267
• LogD (pH = 7.4): -2.1956975
• Log P: 1.2739158
• Molar Refractivity: 106.9158 cm^3
• Polarizability: 37.64432 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