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

• ChemBase ID: 184197
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C19H16O7/c1-11-19(26-14-5-3-4-12(8-14)23-2)18(22)15-7-6-13(9-16(15)25-11)24-10-17(20)21/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: OCDAYYGQDOIYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164240107
• PubChem CID: 1182035

CALCULATED PROPERTIES

• Acid pKa: 2.9155674
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.052347425
• LogD (pH = 7.4): -0.89257437
• Log P: 2.5912223
• Molar Refractivity: 92.3455 cm^3
• Polarizability: 35.172432 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds