ethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase ID: 196602
• Molecular Formular: C27H26O5
• Molecular Mass: 430.49234
• Monoisotopic Mass: 430.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1)cccc2)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc2c1cccc2
• InChI: InChI=1S/C27H26O5/c1-4-30-25(28)15-13-22-17(2)21-12-14-24(18(3)26(21)32-27(22)29)31-16-20-10-7-9-19-8-5-6-11-23(19)20/h5-12,14H,4,13,15-16H2,1-3H3
• InChIKey: DAYSIRCVUXTYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate

Database IDs

• PubChem SID: 164252512
• PubChem CID: 1749221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.619602
• LogD (pH = 7.4): 5.619602
• Log P: 5.619602
• Molar Refractivity: 123.14 cm^3
• Polarizability: 48.89955 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds