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

• ChemBase ID: 84684
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H18O4/c1-20-15-8-6-14(7-9-15)16(19)10-4-13-5-11-17(21-2)18(12-13)22-3/h4-12H,1-3H3
• InChIKey: OOINNLCMWQHXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00048043
• PubChem SID: 162071800
• PubChem CID: 5712095

CALCULATED PROPERTIES

• Acid pKa: 17.12261
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4173114
• LogD (pH = 7.4): 3.4173114
• Log P: 3.4173114
• Molar Refractivity: 86.2666 cm^3
• Polarizability: 32.880947 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05225763

MP Biomedicals Rare Chemical collection