(2E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 84866
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: O=C(c1c(cc(cc1)OC)O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H18O5/c1-21-13-6-7-14(16(20)11-13)15(19)8-4-12-5-9-17(22-2)18(10-12)23-3/h4-11,20H,1-3H3
• InChIKey: SKTAHPCCLORHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00205556
• PubChem SID: 162071982
• PubChem CID: 5373273

CALCULATED PROPERTIES

• Acid pKa: 8.104887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.762677
• LogD (pH = 7.4): 3.6861982
• Log P: 3.7637463
• Molar Refractivity: 88.2475 cm^3
• Polarizability: 33.491825 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Derivatives & analogs of Natural Compounds