(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(4-methyl-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 222847
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(CN3COCC3C)c(ccc2C(=O)/C(=C/c2c(c(OC)ccc2)OC)/O1)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1COCC1C)O
• InChI: InChI=1S/C22H23NO6/c1-13-11-28-12-23(13)10-16-17(24)8-7-15-20(25)19(29-22(15)16)9-14-5-4-6-18(26-2)21(14)27-3/h4-9,13,24H,10-12H2,1-3H3/b19-9-
• InChIKey: FGLMBVKWLNZUBS-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(4-methyl-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(4-methyl-1,3-oxazolidin-3-yl)methyl]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164278757
• PubChem CID: 43842401

CALCULATED PROPERTIES

• Acid pKa: 6.8699102
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7731938
• LogD (pH = 7.4): 2.1973083
• Log P: 2.8329387
• Molar Refractivity: 108.7991 cm^3
• Polarizability: 41.62322 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds