2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 183879
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)Oc1ccccc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C18H14O6/c1-11-18(24-12-5-3-2-4-6-12)17(21)14-8-7-13(9-15(14)23-11)22-10-16(19)20/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: AUDRNTPCTORBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetic acid

Database IDs

• PubChem SID: 164239789
• PubChem CID: 679762

CALCULATED PROPERTIES

• Acid pKa: 2.9155686
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21001962
• LogD (pH = 7.4): -0.734903
• Log P: 2.7488935
• Molar Refractivity: 85.8823 cm^3
• Polarizability: 32.628674 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds