3-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 197806
• Molecular Formular: C26H24O5
• Molecular Mass: 416.46576
• Monoisotopic Mass: 416.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1C)cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C26H24O5/c1-15-8-9-18-6-4-5-7-21(18)22(15)14-30-23-12-10-19-16(2)20(11-13-24(27)28)26(29)31-25(19)17(23)3/h4-10,12H,11,13-14H2,1-3H3,(H,27,28)
• InChIKey: UBYNLIJYLGVVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253716
• PubChem CID: 3780213

CALCULATED PROPERTIES

• Acid pKa: 3.797784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9259858
• LogD (pH = 7.4): 2.3669229
• Log P: 5.6303215
• Molar Refractivity: 118.6635 cm^3
• Polarizability: 46.716976 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