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

• ChemBase ID: 85528
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc3c(c2)cccc3)cc(c1)OC
• InChI: InChI=1S/C21H18O3/c1-23-19-11-15(12-20(14-19)24-2)7-10-21(22)18-9-8-16-5-3-4-6-17(16)13-18/h3-14H,1-2H3
• InChIKey: NSGCFOBTJVKYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175205-23-9
• MDL Number: MFCD00052060
• PubChem SID: 162072644
• PubChem CID: 5712224

CALCULATED PROPERTIES

• Acid pKa: 16.536789
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5644593
• LogD (pH = 7.4): 4.5644593
• Log P: 4.5644593
• Molar Refractivity: 96.2536 cm^3
• Polarizability: 37.935894 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true