3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 85053
• Molecular Formular: C17H14Cl2O3
• Molecular Mass: 337.19726
• Monoisotopic Mass: 336.03199967
• SMILES: O=C(c1c(cc(cc1)OC)OC)/C=C/c1c(cccc1Cl)Cl
• Canonical SMILES: COc1cc(OC)ccc1C(=O)/C=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H14Cl2O3/c1-21-11-6-7-13(17(10-11)22-2)16(20)9-8-12-14(18)4-3-5-15(12)19/h3-10H,1-2H3
• InChIKey: RUCUNQDXPDVSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00220705
• PubChem SID: 162072169
• PubChem CID: 5712168

CALCULATED PROPERTIES

• Log P: 4.783072
• Molar Refractivity: 89.413 cm^3
• Polarizability: 34.12765 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.522163
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.783072
• LogD (pH = 7.4): 4.783072