(2E)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 191465
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(C(=O)/C=C/c2cc(c(cc2)OC)OC)occc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccco2)ccc1OC
• InChI: InChI=1S/C15H14O4/c1-17-14-8-6-11(10-15(14)18-2)5-7-12(16)13-4-3-9-19-13/h3-10H,1-2H3/b7-5+
• InChIKey: CCJQILWWMXROJQ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164247375
• PubChem CID: 6310467

CALCULATED PROPERTIES

• Acid pKa: 15.165396
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6352293
• LogD (pH = 7.4): 2.6352293
• Log P: 2.6352293
• Molar Refractivity: 72.1943 cm^3
• Polarizability: 27.241854 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds