(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209932
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCCC1)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO5/c1-26-18-7-5-6-14(21(18)27-2)12-19-20(25)15-8-9-17(24)16(22(15)28-19)13-23-10-3-4-11-23/h5-9,12,24H,3-4,10-11,13H2,1-2H3/b19-12-
• InChIKey: QGBIMGAPWAPGLR-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265842
• PubChem CID: 1788751

CALCULATED PROPERTIES

• Acid pKa: 6.474137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8394773
• LogD (pH = 7.4): 1.7523943
• Log P: 1.7147833
• Molar Refractivity: 108.0373 cm^3
• Polarizability: 40.9164 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds