3-(anthracen-9-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 80061
• Molecular Formular: C25H20O3
• Molecular Mass: 368.4245
• Monoisotopic Mass: 368.1412445
• SMILES: O=C(c1ccc(cc1OC)OC)/C=C/c1c2c(cc3ccccc13)cccc2
• Canonical SMILES: COc1cc(OC)ccc1C(=O)/C=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C25H20O3/c1-27-19-11-12-23(25(16-19)28-2)24(26)14-13-22-20-9-5-3-7-17(20)15-18-8-4-6-10-21(18)22/h3-16H,1-2H3
• InChIKey: YTDPBEBARFKJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(anthracen-9-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(9-anthryl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276141
• PubChem SID: 162067181
• PubChem CID: 5708653

CALCULATED PROPERTIES

• Acid pKa: 16.152494
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5539365
• LogD (pH = 7.4): 5.5539365
• Log P: 5.5539365
• Molar Refractivity: 112.7038 cm^3
• Polarizability: 45.53983 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false