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

• ChemBase ID: 85073
• Molecular Formular: C23H14Cl2O
• Molecular Mass: 377.26266
• Monoisotopic Mass: 376.04217043
• SMILES: O=C(c1cc2c3c(ccc2cc1)cccc3)/C=C/c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=C/C(=O)c1ccc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C23H14Cl2O/c24-19-11-9-17(22(25)14-19)10-12-23(26)18-8-7-16-6-5-15-3-1-2-4-20(15)21(16)13-18/h1-14H
• InChIKey: KVODDEFJNWSKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1-(phenanthren-3-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-1-(phenanthren-3-yl)prop-2-en-1-one
• Synonyms: 3-(2,4-dichlorophenyl)-1-(3-phenanthryl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276128
• PubChem SID: 162072189
• PubChem CID: 5712173

CALCULATED PROPERTIES

• Acid pKa: 16.224596
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0773683
• LogD (pH = 7.4): 7.0773683
• Log P: 7.0773683
• Molar Refractivity: 109.387 cm^3
• Polarizability: 44.16229 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false