1-[2-(benzyloxy)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

• ChemBase ID: 83568
• Molecular Formular: C25H24O2
• Molecular Mass: 356.45686
• Monoisotopic Mass: 356.17763001
• SMILES: O(c1ccccc1C(=O)/C=C/c1c(cc(cc1C)C)C)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)/C=C/C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C25H24O2/c1-18-15-19(2)22(20(3)16-18)13-14-24(26)23-11-7-8-12-25(23)27-17-21-9-5-4-6-10-21/h4-16H,17H2,1-3H3
• InChIKey: SIKMBWWJHUQIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-mesitylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00102459
• PubChem SID: 162070685
• PubChem CID: 5709242

CALCULATED PROPERTIES

• Acid pKa: 16.702072
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.997391
• LogD (pH = 7.4): 6.997391
• Log P: 6.997391
• Molar Refractivity: 113.0764 cm^3
• Polarizability: 42.80688 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false