(2Z)-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199611
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(cc2)O
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C18H14O4/c1-21-15-7-3-2-5-12(15)6-4-8-16-18(20)14-10-9-13(19)11-17(14)22-16/h2-11,19H,1H3/b6-4+,16-8-
• InChIKey: JJYOJXMBKGPQDE-DIBUEWCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164255521
• PubChem CID: 908193

CALCULATED PROPERTIES

• Acid pKa: 7.653811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.265238
• LogD (pH = 7.4): 3.0775588
• Log P: 3.2682533
• Molar Refractivity: 85.809 cm^3
• Polarizability: 31.835901 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds