3-benzyl-4-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 188635
• Molecular Formular: C29H22O4
• Molecular Mass: 434.48258
• Monoisotopic Mass: 434.15180918
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc2c(cc1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H22O4/c1-19-25-14-13-24(17-28(25)33-29(31)26(19)15-20-7-3-2-4-8-20)32-18-27(30)23-12-11-21-9-5-6-10-22(21)16-23/h2-14,16-17H,15,18H2,1H3
• InChIKey: SXSOHLAOGLNKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164244545
• PubChem CID: 1781298

CALCULATED PROPERTIES

• Acid pKa: 16.61095
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.120705
• LogD (pH = 7.4): 6.120705
• Log P: 6.120705
• Molar Refractivity: 127.6988 cm^3
• Polarizability: 50.53771 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds