methyl 2-{4,8-dimethyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 193960
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc2c(cc1)cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H22O6/c1-15-20-10-11-23(16(2)25(20)32-26(29)21(15)13-24(28)30-3)31-14-22(27)19-9-8-17-6-4-5-7-18(17)12-19/h4-12H,13-14H2,1-3H3
• InChIKey: FZJLVKMIBIIDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4,8-dimethyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{4,8-dimethyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164249870
• PubChem CID: 3841457

CALCULATED PROPERTIES

• Acid pKa: 16.61471
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.325975
• LogD (pH = 7.4): 4.325975
• Log P: 4.325975
• Molar Refractivity: 119.0795 cm^3
• Polarizability: 47.09985 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