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

• ChemBase ID: 197209
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-15-8-9-17-6-4-5-7-20(17)22(15)14-29-18-10-11-19-16(2)21(13-24(26)28-3)25(27)30-23(19)12-18/h4-12H,13-14H2,1-3H3
• InChIKey: WCTDFNKYSPUSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253119
• PubChem CID: 1294823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.818226
• LogD (pH = 7.4): 4.818226
• Log P: 4.818226
• Molar Refractivity: 113.7904 cm^3
• Polarizability: 45.20729 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds