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

• ChemBase ID: 80889
• Molecular Formular: C23H28O4
• Molecular Mass: 368.46602
• Monoisotopic Mass: 368.19875938
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2c(C)c(C)c(c(c2C)C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H28O4/c1-13-14(2)16(4)22(17(5)15(13)3)19(24)10-9-18-11-20(25-6)23(27-8)21(12-18)26-7/h9-12H,1-8H3
• InChIKey: CEPCRJJULVOLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentamethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(pentamethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(2,3,4,5,6-pentamethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00118883
• PubChem SID: 162068008
• PubChem CID: 5708715

CALCULATED PROPERTIES

• Acid pKa: 17.18605
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9844184
• LogD (pH = 7.4): 5.9844184
• Log P: 5.9844184
• Molar Refractivity: 111.4726 cm^3
• Polarizability: 41.709618 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false