(2Z)-2-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 194903
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: C\1(=C\c2ccc(cc2)O)/C(=O)c2c(O1)cccc2
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\Oc2c(C1=O)cccc2
• InChI: InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9,16H/b14-9-
• InChIKey: BAYNHPXTNUSVIZ-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164250813
• PubChem CID: 1798422

CALCULATED PROPERTIES

• Acid pKa: 8.82078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8985028
• LogD (pH = 7.4): 2.8826323
• Log P: 2.898709
• Molar Refractivity: 69.0272 cm^3
• Polarizability: 25.871252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds