2-{[7-(carboxymethoxy)-2-oxo-4-phenyl-2H-chromen-5-yl]oxy}acetic acid

• ChemBase ID: 180883
• Molecular Formular: C19H14O8
• Molecular Mass: 370.30966
• Monoisotopic Mass: 370.06886741
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)O)OCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)COc1cc(OCC(=O)O)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C19H14O8/c20-16(21)9-25-12-6-14(26-10-17(22)23)19-13(11-4-2-1-3-5-11)8-18(24)27-15(19)7-12/h1-8H,9-10H2,(H,20,21)(H,22,23)
• InChIKey: HHZXEPBSXHXMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236793
• PubChem CID: 1182735

CALCULATED PROPERTIES

• Acid pKa: 2.6057131
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1055636
• LogD (pH = 7.4): -5.0841217
• Log P: 1.8571823
• Molar Refractivity: 100.1969 cm^3
• Polarizability: 35.15696 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds