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

• ChemBase ID: 84864
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: O=C(c1c(cccc1)O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OC
• InChI: InChI=1S/C17H16O4/c1-20-16-10-8-12(11-17(16)21-2)7-9-15(19)13-5-3-4-6-14(13)18/h3-11,18H,1-2H3
• InChIKey: MFLSRHQHCDTOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00017630
• PubChem SID: 162071980
• PubChem CID: 5712116

CALCULATED PROPERTIES

• Acid pKa: 8.194441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.920547
• LogD (pH = 7.4): 3.8572595
• Log P: 3.9214175
• Molar Refractivity: 81.7843 cm^3
• Polarizability: 30.969595 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true