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

• ChemBase ID: 209793
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN(CC)CC)O
• Canonical SMILES: CCN(Cc1c(O)ccc2c1O/C(=C\c1cccc(c1OC)OC)/C2=O)CC
• InChI: InChI=1S/C22H25NO5/c1-5-23(6-2)13-16-17(24)11-10-15-20(25)19(28-22(15)16)12-14-8-7-9-18(26-3)21(14)27-4/h7-12,24H,5-6,13H2,1-4H3/b19-12-
• InChIKey: NFWYIHBDNBYGOJ-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265703
• PubChem CID: 1787708

CALCULATED PROPERTIES

• Acid pKa: 6.471366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1787534
• LogD (pH = 7.4): 2.0837135
• Log P: 2.050742
• Molar Refractivity: 109.9935 cm^3
• Polarizability: 41.642467 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds