3-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoic acid

• ChemBase ID: 197882
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C24H20O5/c1-15-19-10-9-18(13-22(19)29-24(27)20(15)11-12-23(25)26)28-14-17-7-4-6-16-5-2-3-8-21(16)17/h2-10,13H,11-12,14H2,1H3,(H,25,26)
• InChIKey: PSSMFDATKZSCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoic acid
• IUPAC Traditional name: 3-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoic acid

Database IDs

• PubChem SID: 164253792
• PubChem CID: 1801838

CALCULATED PROPERTIES

• Acid pKa: 3.651043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7573853
• LogD (pH = 7.4): 1.2789401
• Log P: 4.603479
• Molar Refractivity: 108.5811 cm^3
• Polarizability: 43.184685 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds