3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 83901
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H16O2/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3
• InChIKey: IFJLNOXFRRHOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one; 4-METHOXY-4'-METHYLCHALCONE

Database IDs

• MDL Number: MFCD00017180
• PubChem SID: 162071017
• PubChem CID: 5709372

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.22229
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2460756
• LogD (pH = 7.4): 4.2460756
• Log P: 4.2460756
• Molar Refractivity: 78.3814 cm^3
• Polarizability: 29.64169 Å^3

DETAILS

MP Biomedicals - 05210534

MP Biomedicals Rare Chemical collection