2-{[7-(1-carboxyethoxy)-4-oxo-2-phenyl-4H-chromen-5-yl]oxy}propanoic acid

• ChemBase ID: 182001
• Molecular Formular: C21H18O8
• Molecular Mass: 398.36282
• Monoisotopic Mass: 398.10016754
• SMILES: c12c(=O)cc(oc1cc(cc2OC(C(=O)O)C)OC(C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)C(Oc1cc(OC(C(=O)O)C)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C21H18O8/c1-11(20(23)24)27-14-8-17(28-12(2)21(25)26)19-15(22)10-16(29-18(19)9-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)(H,25,26)
• InChIKey: GJWPTOPCIQQNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(1-carboxyethoxy)-4-oxo-2-phenyl-4H-chromen-5-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[7-(1-carboxyethoxy)-4-oxo-2-phenylchromen-5-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164237911
• PubChem CID: 3544125

CALCULATED PROPERTIES

• Acid pKa: 2.5417583
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3597596
• LogD (pH = 7.4): -4.2167745
• Log P: 2.7455378
• Molar Refractivity: 101.0546 cm^3
• Polarizability: 38.795425 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds