(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-[(diethylamino)methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209290
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN(CC)CC)O
• Canonical SMILES: CCN(Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O)CC
• InChI: InChI=1S/C21H21NO5/c1-3-22(4-2)11-15-16(23)7-6-14-20(24)19(27-21(14)15)10-13-5-8-17-18(9-13)26-12-25-17/h5-10,23H,3-4,11-12H2,1-2H3/b19-10-
• InChIKey: DRBMHKRCQJFUBS-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-[(diethylamino)methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-[(diethylamino)methyl]-6-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265200
• PubChem CID: 1786108

CALCULATED PROPERTIES

• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.4717827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1171048
• LogD (pH = 7.4): 2.0224013
• Log P: 1.9893728
• Molar Refractivity: 102.834 cm^3
• Polarizability: 39.07173 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds