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

• ChemBase ID: 197621
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc2c(cc1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H20O5/c1-15-20-9-8-19(13-22(20)29-24(27)21(15)10-11-23(25)26)28-14-16-6-7-17-4-2-3-5-18(17)12-16/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)
• InChIKey: IEALTFBHECCPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253531
• PubChem CID: 1751410

CALCULATED PROPERTIES

• Acid pKa: 3.6510518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7573938
• LogD (pH = 7.4): 1.2789434
• Log P: 4.603479
• Molar Refractivity: 108.5811 cm^3
• Polarizability: 43.183617 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