4-[(diethylamino)methyl]-2-methyl-3-(2,3,4-trimethoxybenzoyl)-1-benzofuran-5-ol hydrochloride

• ChemBase ID: 200486
• Molecular Formular: C24H30ClNO6
• Molecular Mass: 463.9511
• Monoisotopic Mass: 463.17616537
• SMILES: c1(c2c(c(ccc2oc1C)O)CN(CC)CC)C(=O)c1c(c(c(cc1)OC)OC)OC.Cl
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c(c(o2)C)C(=O)c1ccc(c(c1OC)OC)OC)CC.Cl
• InChI: InChI=1S/C24H29NO6.ClH/c1-7-25(8-2)13-16-17(26)10-12-18-21(16)20(14(3)31-18)22(27)15-9-11-19(28-4)24(30-6)23(15)29-5;/h9-12,26H,7-8,13H2,1-6H3;1H
• InChIKey: CONNKJQYLFETKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-2-methyl-3-(2,3,4-trimethoxybenzoyl)-1-benzofuran-5-ol hydrochloride
• IUPAC Traditional name: 4-[(diethylamino)methyl]-2-methyl-3-(2,3,4-trimethoxybenzoyl)-1-benzofuran-5-ol hydrochloride

Database IDs

• PubChem SID: 164256396
• PubChem CID: 52993884

CALCULATED PROPERTIES

• Acid pKa: 6.900611
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0012717
• LogD (pH = 7.4): 2.2332437
• Log P: 2.315452
• Molar Refractivity: 120.0347 cm^3
• Polarizability: 47.01412 Å^3
• Polar Surface Area: 81.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds