4-(4-methoxyphenyl)-8-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 189101
• Molecular Formular: C29H22O5
• Molecular Mass: 450.48198
• Monoisotopic Mass: 450.1467238
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H22O5/c1-18-27(33-17-26(30)22-8-7-19-5-3-4-6-21(19)15-22)14-13-24-25(16-28(31)34-29(18)24)20-9-11-23(32-2)12-10-20/h3-16H,17H2,1-2H3
• InChIKey: JSEIZYKARFXNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164245011
• PubChem CID: 1789254

CALCULATED PROPERTIES

• Acid pKa: 16.613039
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6363363
• LogD (pH = 7.4): 5.6363363
• Log P: 5.6363363
• Molar Refractivity: 139.4208 cm^3
• Polarizability: 51.097034 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds