1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 84097
• Molecular Formular: C19H18Cl2O5
• Molecular Mass: 397.24922
• Monoisotopic Mass: 396.05312904
• SMILES: O=C(c1cc(cc(c1OC)Cl)Cl)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(Cl)cc(c2OC)Cl)cc(c1OC)OC
• InChI: InChI=1S/C19H18Cl2O5/c1-23-16-7-11(8-17(24-2)19(16)26-4)5-6-15(22)13-9-12(20)10-14(21)18(13)25-3/h5-10H,1-4H3
• InChIKey: SPCHKQYGLVDXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01566695
• PubChem SID: 162071213
• PubChem CID: 5709464

CALCULATED PROPERTIES

• Acid pKa: 16.038439
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4677296
• LogD (pH = 7.4): 4.4677296
• Log P: 4.4677296
• Molar Refractivity: 102.3394 cm^3
• Polarizability: 39.22063 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true