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

• ChemBase ID: 190593
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)O)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)O)C
• InChI: InChI=1S/C18H16O6/c1-9-15(23-10(2)17(19)20)7-6-13-12-5-4-11(22-3)8-14(12)18(21)24-16(9)13/h4-8,10H,1-3H3,(H,19,20)
• InChIKey: IQIYKIMABPAWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246503
• PubChem CID: 2906616

CALCULATED PROPERTIES

• Acid pKa: 3.2129726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9050555
• LogD (pH = 7.4): -0.27297902
• Log P: 3.1701539
• Molar Refractivity: 85.4852 cm^3
• Polarizability: 34.10992 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