(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 196952
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)cc(cc2)O
• InChI: InChI=1S/C17H14O5/c1-20-14-5-3-10(7-15(14)21-2)8-16-17(19)12-9-11(18)4-6-13(12)22-16/h3-9,18H,1-2H3/b16-8-
• InChIKey: XSZZOLIEPGNURI-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164252862
• PubChem CID: 907431

CALCULATED PROPERTIES

• Acid pKa: 9.033707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5832403
• LogD (pH = 7.4): 2.5734508
• Log P: 2.5833664
• Molar Refractivity: 81.9536 cm^3
• Polarizability: 30.920969 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds