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

• ChemBase ID: 80891
• Molecular Formular: C20H20Cl2O
• Molecular Mass: 347.2782
• Monoisotopic Mass: 346.08912062
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)/C=C/c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H20Cl2O/c1-11-12(2)14(4)20(15(5)13(11)3)19(23)9-7-16-6-8-17(21)18(22)10-16/h6-10H,1-5H3
• InChIKey: YMZVFNZLTSCXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00118887
• PubChem SID: 162068010
• PubChem CID: 5708717

CALCULATED PROPERTIES

• Acid pKa: 17.124641
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6655216
• LogD (pH = 7.4): 7.6655216
• Log P: 7.6655216
• Molar Refractivity: 101.6926 cm^3
• Polarizability: 37.90696 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false