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

• ChemBase ID: 208579
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C22H23NO6/c1-26-18-5-3-4-14(21(18)27-2)12-19-20(25)15-6-7-17(24)16(22(15)29-19)13-23-8-10-28-11-9-23/h3-7,12,24H,8-11,13H2,1-2H3/b19-12-
• InChIKey: YBMQLNIOXHMMGP-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264489
• PubChem CID: 1784299

CALCULATED PROPERTIES

• Acid pKa: 6.923071
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9042596
• LogD (pH = 7.4): 1.6597993
• Log P: 2.0778408
• Molar Refractivity: 109.5708 cm^3
• Polarizability: 41.62323 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