4,8-dimethyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 198325
• Molecular Formular: C23H18O4
• Molecular Mass: 358.38662
• Monoisotopic Mass: 358.12050906
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c(cc2)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H18O4/c1-14-11-22(25)27-23-15(2)21(10-9-19(14)23)26-13-20(24)18-8-7-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3
• InChIKey: SNVNATSLXZBXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254235
• PubChem CID: 1294611

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.6602035
• LogD (pH = 7.4): 4.6602035
• Log P: 4.6602035
• Molar Refractivity: 103.6869 cm^3
• Polarizability: 40.833694 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.615124
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds