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

• ChemBase ID: 197801
• Molecular Formular: C23H28ClNO5
• Molecular Mass: 433.92512
• Monoisotopic Mass: 433.16560068
• SMILES: c1(c2c(c(ccc2oc1C)O)CN(CC)CC)C(=O)c1c(ccc(c1)OC)OC.Cl
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c(c(o2)C)C(=O)c1cc(OC)ccc1OC)CC.Cl
• InChI: InChI=1S/C23H27NO5.ClH/c1-6-24(7-2)13-17-18(25)9-11-20-22(17)21(14(3)29-20)23(26)16-12-15(27-4)8-10-19(16)28-5;/h8-12,25H,6-7,13H2,1-5H3;1H
• InChIKey: ZWVMMOGFIAZDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253711
• PubChem CID: 52993837

CALCULATED PROPERTIES

• Acid pKa: 6.9006114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1589437
• LogD (pH = 7.4): 2.3909159
• Log P: 2.4731243
• Molar Refractivity: 113.5715 cm^3
• Polarizability: 44.494984 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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