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

• ChemBase ID: 197149
• Molecular Formular: C26H24O5
• Molecular Mass: 416.46576
• Monoisotopic Mass: 416.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C26H24O5/c1-3-29-25(27)14-13-22-17(2)21-12-11-20(15-24(21)31-26(22)28)30-16-19-9-6-8-18-7-4-5-10-23(18)19/h4-12,15H,3,13-14,16H2,1-2H3
• InChIKey: HXVIUFGPIMSLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253059
• PubChem CID: 1750509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1061807
• LogD (pH = 7.4): 5.1061807
• Log P: 5.1061807
• Molar Refractivity: 118.0988 cm^3
• Polarizability: 47.13143 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