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

• ChemBase ID: 83555
• Molecular Formular: C17H15ClO4
• Molecular Mass: 318.7516
• Monoisotopic Mass: 318.06588664
• SMILES: O=C(c1cc(ccc1O)Cl)/C=C/c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1OC
• InChI: InChI=1S/C17H15ClO4/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,20H,1-2H3
• InChIKey: SEXLWJRBWGLPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831262
• PubChem SID: 162070672
• PubChem CID: 5709228

CALCULATED PROPERTIES

• Acid pKa: 7.6578193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5224752
• LogD (pH = 7.4): 4.3362646
• Log P: 4.525462
• Molar Refractivity: 86.5891 cm^3
• Polarizability: 32.843544 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true