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

• ChemBase ID: 198320
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-15-7-8-17-5-3-4-6-21(17)22(15)14-29-18-9-10-19-16(2)20(11-12-24(26)27)25(28)30-23(19)13-18/h3-10,13H,11-12,14H2,1-2H3,(H,26,27)
• InChIKey: QNGUBXKJUIGLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254230
• PubChem CID: 1802089

CALCULATED PROPERTIES

• Acid pKa: 3.651039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2708027
• LogD (pH = 7.4): 1.79236
• Log P: 5.1169004
• Molar Refractivity: 113.6223 cm^3
• Polarizability: 44.949173 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