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

• ChemBase ID: 73438
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: O=C(c1cc(ccc1)O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cccc(c2)O)ccc1OC
• InChI: InChI=1S/C17H16O4/c1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13/h3-11,18H,1-2H3
• InChIKey: INUGQAHOPUVTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 178445-80-2
• MDL Number: MFCD06245366
• PubChem SID: 162038358
• PubChem CID: 5708333

CALCULATED PROPERTIES

• Acid pKa: 8.893806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2712433
• LogD (pH = 7.4): 3.2577944
• Log P: 3.2714174
• Molar Refractivity: 81.7843 cm^3
• Polarizability: 30.967634 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant