1-(naphthalen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 78677
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc3c(c2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C22H20O4/c1-24-20-12-15(13-21(25-2)22(20)26-3)8-11-19(23)18-10-9-16-6-4-5-7-17(16)14-18/h4-14H,1-3H3
• InChIKey: CHKCKZJOXKQZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(naphthalen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(2-naphthyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115239
• PubChem SID: 162043440
• PubChem CID: 5476176

CALCULATED PROPERTIES

• Acid pKa: 16.729061
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4067883
• LogD (pH = 7.4): 4.4067883
• Log P: 4.4067883
• Molar Refractivity: 102.7168 cm^3
• Polarizability: 40.421753 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true