methyl 2-{4-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 194074
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc2c(cc1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H20O6/c1-15-20-10-9-19(12-23(20)31-25(28)21(15)13-24(27)29-2)30-14-22(26)18-8-7-16-5-3-4-6-17(16)11-18/h3-12H,13-14H2,1-2H3
• InChIKey: OJIJEXPQJUAOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249984
• PubChem CID: 3749111

CALCULATED PROPERTIES

• Acid pKa: 16.6109
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8125534
• LogD (pH = 7.4): 3.8125534
• Log P: 3.8125534
• Molar Refractivity: 114.0383 cm^3
• Polarizability: 45.33286 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds