(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 218980
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN1CCCC1)O
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO5/c1-26-18-8-5-14(11-19(18)27-2)12-20-21(25)15-6-7-17(24)16(22(15)28-20)13-23-9-3-4-10-23/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3/b20-12-
• InChIKey: HSNXMJIMDXQLDM-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274890
• PubChem CID: 7197989

CALCULATED PROPERTIES

• Acid pKa: 6.474556
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.83923906
• LogD (pH = 7.4): 1.7524911
• Log P: 1.7148236
• Molar Refractivity: 108.0373 cm^3
• Polarizability: 40.91414 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