2-{[3-(1-carboxyethoxy)-6-oxo-6H-benzo[c]chromen-1-yl]oxy}propanoic acid

• ChemBase ID: 182756
• Molecular Formular: C19H16O8
• Molecular Mass: 372.32554
• Monoisotopic Mass: 372.08451747
• SMILES: c12c3c(c(=O)oc1cc(cc2OC(C(=O)O)C)OC(C(=O)O)C)cccc3
• Canonical SMILES: OC(=O)C(Oc1cc(OC(C(=O)O)C)cc2c1c1ccccc1c(=O)o2)C
• InChI: InChI=1S/C19H16O8/c1-9(17(20)21)25-11-7-14(26-10(2)18(22)23)16-12-5-3-4-6-13(12)19(24)27-15(16)8-11/h3-10H,1-2H3,(H,20,21)(H,22,23)
• InChIKey: UZFGLYBIRURIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1-carboxyethoxy)-6-oxo-6H-benzo[c]chromen-1-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[3-(1-carboxyethoxy)-6-oxobenzo[c]chromen-1-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164238666
• PubChem CID: 3121209

CALCULATED PROPERTIES

• Acid pKa: 2.7759602
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9706221
• LogD (pH = 7.4): -4.1944246
• Log P: 2.70348
• Molar Refractivity: 91.0225 cm^3
• Polarizability: 36.607063 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds