2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetic acid

• ChemBase ID: 190497
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)O)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)O
• InChI: InChI=1S/C17H14O6/c1-9-14(22-8-15(18)19)6-5-12-11-4-3-10(21-2)7-13(11)17(20)23-16(9)12/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: SETXMJYYYKQNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetic acid
• IUPAC Traditional name: ({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164246407
• PubChem CID: 704612

CALCULATED PROPERTIES

• Acid pKa: 3.165186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29146275
• LogD (pH = 7.4): -0.8499783
• Log P: 2.6013896
• Molar Refractivity: 80.9913 cm^3
• Polarizability: 32.273384 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds