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

• ChemBase ID: 223796
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C22H23NO6/c1-26-18-6-3-14(11-19(18)27-2)12-20-21(25)15-4-5-17(24)16(22(15)29-20)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/b20-12-
• InChIKey: ICIPVCXYQZZOSY-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279706
• PubChem CID: 7197946

CALCULATED PROPERTIES

• Acid pKa: 6.9234624
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9042448
• LogD (pH = 7.4): 1.6601211
• Log P: 2.0778832
• Molar Refractivity: 109.5708 cm^3
• Polarizability: 41.620995 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