(2Z)-2-[(2-hydroxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208093
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: C\1(=C\c2c(O)cccc2)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccccc1O)/C2=O
• InChI: InChI=1S/C16H12O4/c1-19-11-6-7-12-14(9-11)20-15(16(12)18)8-10-4-2-3-5-13(10)17/h2-9,17H,1H3/b15-8-
• InChIKey: ICMWTPVWUOBMQZ-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-hydroxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264003
• PubChem CID: 642390

CALCULATED PROPERTIES

• Acid pKa: 8.617709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7407088
• LogD (pH = 7.4): 2.7156613
• Log P: 2.7410378
• Molar Refractivity: 75.4904 cm^3
• Polarizability: 28.392883 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds