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

• ChemBase ID: 222993
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: C\1(=C\c2cc(O)ccc2)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1cccc(c1)O)/C2=O
• InChI: InChI=1S/C16H12O4/c1-19-12-5-6-13-14(9-12)20-15(16(13)18)8-10-3-2-4-11(17)7-10/h2-9,17H,1H3/b15-8-
• InChIKey: FJQXJZQDCOAXMY-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278903
• PubChem CID: 6235784

CALCULATED PROPERTIES

• Acid pKa: 9.324921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7409732
• LogD (pH = 7.4): 2.7359364
• Log P: 2.7410378
• Molar Refractivity: 75.4904 cm^3
• Polarizability: 28.391392 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