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

• ChemBase ID: 196670
• Molecular Formular: C27H26O5
• Molecular Mass: 430.49234
• Monoisotopic Mass: 430.17802393
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C27H26O5/c1-4-30-26(28)14-13-22-18(3)21-12-11-20(15-25(21)32-27(22)29)31-16-24-17(2)9-10-19-7-5-6-8-23(19)24/h5-12,15H,4,13-14,16H2,1-3H3
• InChIKey: VOFKCJNFWMGGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252580
• PubChem CID: 1749372

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: 48.896275 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