2-[(8-benzoyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 188690
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(c2c(c(cc(=O)o2)C)ccc1OCC(=O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1C(=O)c1ccccc1)oc(=O)cc2C
• InChI: InChI=1S/C19H14O6/c1-11-9-16(22)25-19-13(11)7-8-14(24-10-15(20)21)17(19)18(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: YDATZXXRIXRVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-benzoyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(8-benzoyl-4-methyl-2-oxochromen-7-yl)oxy]acetic acid

Database IDs

• PubChem SID: 164244600
• PubChem CID: 904616

CALCULATED PROPERTIES

• Acid pKa: 3.0789545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47231105
• LogD (pH = 7.4): -0.60201514
• Log P: 2.8624194
• Molar Refractivity: 88.9539 cm^3
• Polarizability: 34.093742 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds