(2E)-3-(1-benzofuran-2-yl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

• ChemBase ID: 183513
• Molecular Formular: C19H16O3
• Molecular Mass: 292.32854
• Monoisotopic Mass: 292.10994437
• SMILES: c1(cc(c(cc1O)C)C)C(=O)/C=C/c1oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc(C)c(cc1O)C)/C=C/c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H16O3/c1-12-9-16(18(21)10-13(12)2)17(20)8-7-15-11-14-5-3-4-6-19(14)22-15/h3-11,21H,1-2H3/b8-7+
• InChIKey: JTEKWRBWTNXNPR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-benzofuran-2-yl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1-benzofuran-2-yl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164239423
• PubChem CID: 5734179

CALCULATED PROPERTIES

• Acid pKa: 8.632687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3424096
• LogD (pH = 7.4): 5.3181973
• Log P: 5.342727
• Molar Refractivity: 87.6589 cm^3
• Polarizability: 33.871513 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds