3,4,7-trimethyl-5-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 194051
• Molecular Formular: C24H20O4
• Molecular Mass: 372.4132
• Monoisotopic Mass: 372.13615912
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)c1cc2c(cc1)cccc2)C)C
• Canonical SMILES: Cc1cc(OCC(=O)c2ccc3c(c2)cccc3)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H20O4/c1-14-10-21(23-15(2)16(3)24(26)28-22(23)11-14)27-13-20(25)19-9-8-17-6-4-5-7-18(17)12-19/h4-12H,13H2,1-3H3
• InChIKey: OISVZINNMMFBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-5-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3,4,7-trimethyl-5-[2-(naphthalen-2-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164249961
• PubChem CID: 3791250

CALCULATED PROPERTIES

• Log P: 5.055754
• Molar Refractivity: 108.044 cm^3
• Polarizability: 42.678925 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 16.593227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.055754
• LogD (pH = 7.4): 5.055754

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds