1-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 80246
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: O=C(c1cc(ccc1O)Cl)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C16H13ClO3/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,19H,1H3
• InChIKey: WGKASIDCKLLXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(5-Chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00227713
• PubChem SID: 162067366
• PubChem CID: 5286927

CALCULATED PROPERTIES

• Acid pKa: 7.6578374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6801467
• LogD (pH = 7.4): 4.4939423
• Log P: 4.6831336
• Molar Refractivity: 80.1259 cm^3
• Polarizability: 30.312082 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant