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

• ChemBase ID: 59975
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)O
• InChI: InChI=1S/C19H16O6/c1-11-16(24-10-17(20)21)8-7-14-15(9-18(22)25-19(11)14)12-3-5-13(23-2)6-4-12/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: HXRDDBNOBBLTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetic acid
• Synonyms: {[4-(4-Methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

Database IDs

• MDL Number: MFCD03266040
• PubChem SID: 162064738
• PubChem CID: 905528

CALCULATED PROPERTIES

• Acid pKa: 3.1500695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5685681
• LogD (pH = 7.4): -0.56119955
• Log P: 2.8926203
• Molar Refractivity: 99.1535 cm^3
• Polarizability: 34.469967 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds