(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 223785
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12O/C(=C\c3c(ccc(c3)OC)OC)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O)OC
• InChI: InChI=1S/C22H23NO6/c1-26-15-3-6-19(27-2)14(11-15)12-20-21(25)16-4-5-18(24)17(22(16)29-20)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/b20-12-
• InChIKey: NQHJDLKFWZTXHL-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164279695
• PubChem CID: 7197953

CALCULATED PROPERTIES

• Acid pKa: 6.923072
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9042596
• LogD (pH = 7.4): 1.6597998
• Log P: 2.0778408
• Molar Refractivity: 109.5708 cm^3
• Polarizability: 41.620865 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