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

• ChemBase ID: 193374
• Molecular Formular: C28H26O6
• Molecular Mass: 458.50244
• Monoisotopic Mass: 458.17293855
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc2c(cc1)cccc2)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H26O6/c1-4-32-26(30)14-12-23-17(2)22-11-13-25(18(3)27(22)34-28(23)31)33-16-24(29)21-10-9-19-7-5-6-8-20(19)15-21/h5-11,13,15H,4,12,14,16H2,1-3H3
• InChIKey: QYNYRLZZSRUGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249284
• PubChem CID: 1307244

CALCULATED PROPERTIES

• Acid pKa: 16.614807
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1273518
• LogD (pH = 7.4): 5.1273518
• Log P: 5.1273518
• Molar Refractivity: 128.4291 cm^3
• Polarizability: 50.78545 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds