(2E)-1-(1-benzofuran-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 231306
• Molecular Formular: C17H12O3
• Molecular Mass: 264.27538
• Monoisotopic Mass: 264.07864424
• SMILES: c1(oc2c(c1)cccc2)C(=O)/C=C/c1c(O)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)/C=C/c1ccccc1O
• InChI: InChI=1S/C17H12O3/c18-14-7-3-1-5-12(14)9-10-15(19)17-11-13-6-2-4-8-16(13)20-17/h1-11,18H/b10-9+
• InChIKey: DEGGMFLARURDBZ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(1-benzofuran-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(1-benzofuran-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 1-Benzofuran-2-yl-3-(2-hydroxy-phenyl)-propenone

Database IDs

• CAS Number: 107155-10-2
• MDL Number: MFCD03368332
• PubChem SID: 164287216
• PubChem CID: 5924278

CALCULATED PROPERTIES

• Acid pKa: 8.853816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6656935
• LogD (pH = 7.4): 3.6509647
• Log P: 3.6658845
• Molar Refractivity: 77.5765 cm^3
• Polarizability: 30.347319 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.757

Product Information

• Purity: 95%