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

• ChemBase ID: 85072
• Molecular Formular: C23H15ClO
• Molecular Mass: 342.8176
• Monoisotopic Mass: 342.08114278
• SMILES: O=C(c1cc2c3c(ccc2cc1)cccc3)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C23H15ClO/c24-20-12-5-16(6-13-20)7-14-23(25)19-11-10-18-9-8-17-3-1-2-4-21(17)22(18)15-19/h1-15H
• InChIKey: VSUQVHMGSVGZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276127
• PubChem SID: 162072188
• PubChem CID: 5712172

CALCULATED PROPERTIES

• Acid pKa: 16.767551
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.4733233
• LogD (pH = 7.4): 6.4733233
• Log P: 6.4733233
• Molar Refractivity: 104.5822 cm^3
• Polarizability: 42.38983 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false