1-(2-hydroxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one

• ChemBase ID: 83554
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: O=C(c1ccccc1O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H18O2/c1-13(2)15-10-7-14(8-11-15)9-12-18(20)16-5-3-4-6-17(16)19/h3-13,19H,1-2H3
• InChIKey: SONSBCPVVSAMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(4-isopropylphenyl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxyphenyl)-3-(4-isopropylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00016448
• PubChem SID: 162070671
• PubChem CID: 5709227

CALCULATED PROPERTIES

• Acid pKa: 8.194458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.480899
• LogD (pH = 7.4): 5.4176135
• Log P: 5.481769
• Molar Refractivity: 83.0487 cm^3
• Polarizability: 31.414438 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false