(2E)-3-(1-benzofuran-2-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 184805
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c1(C(=O)/C=C/c2oc3c(c2)cccc3)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)/C=C/c1cc2c(o1)cccc2)O
• InChI: InChI=1S/C18H14O4/c1-21-13-6-8-16(19)15(11-13)17(20)9-7-14-10-12-4-2-3-5-18(12)22-14/h2-11,19H,1H3/b9-7+
• InChIKey: NBKUUVAJLSZOMN-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240715
• PubChem CID: 5734190

CALCULATED PROPERTIES

• Acid pKa: 8.613532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1578813
• LogD (pH = 7.4): 4.13261
• Log P: 4.158213
• Molar Refractivity: 84.0397 cm^3
• Polarizability: 32.836212 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds