3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoic acid

• ChemBase ID: 196731
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1)cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-15-19-10-12-22(16(2)24(19)30-25(28)20(15)11-13-23(26)27)29-14-18-8-5-7-17-6-3-4-9-21(17)18/h3-10,12H,11,13-14H2,1-2H3,(H,26,27)
• InChIKey: WQSKWWYKQGVQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoic acid
• IUPAC Traditional name: 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoic acid

Database IDs

• PubChem SID: 164252641
• PubChem CID: 1296839

CALCULATED PROPERTIES

• Acid pKa: 3.797788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.412568
• LogD (pH = 7.4): 1.8535031
• Log P: 5.1169004
• Molar Refractivity: 113.6223 cm^3
• Polarizability: 44.952435 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds