(2E)-3-(1-benzofuran-2-yl)-1-(2-hydroxy-4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 182621
• Molecular Formular: C18H14O3
• Molecular Mass: 278.30196
• Monoisotopic Mass: 278.09429431
• SMILES: c1(c(cc(cc1)C)O)C(=O)/C=C/c1oc2c(c1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)/C=C/c1cc2c(o1)cccc2
• InChI: InChI=1S/C18H14O3/c1-12-6-8-15(17(20)10-12)16(19)9-7-14-11-13-4-2-3-5-18(13)21-14/h2-11,20H,1H3/b9-7+
• InChIKey: BLTRGCUHBWMPKC-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238531
• PubChem CID: 6139617

CALCULATED PROPERTIES

• Acid pKa: 8.290896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8286085
• LogD (pH = 7.4): 4.777175
• Log P: 4.829306
• Molar Refractivity: 82.6177 cm^3
• Polarizability: 32.10579 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds