hexyl 2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzoate

• ChemBase ID: 189066
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(C(=O)OCCCCCC)cccc1
• Canonical SMILES: CCCCCCOC(=O)c1ccccc1NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C23H27NO6/c1-4-5-6-9-14-29-22(25)15-10-7-8-11-17(15)24-21-16-12-13-18(27-2)20(28-3)19(16)23(26)30-21/h7-8,10-13,21,24H,4-6,9,14H2,1-3H3
• InChIKey: JXKLPVGGLYJBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzoate
• IUPAC Traditional name: hexyl 2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzoate

Database IDs

• PubChem SID: 164244976
• PubChem CID: 3390088

CALCULATED PROPERTIES

• Acid pKa: 10.119978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.679488
• LogD (pH = 7.4): 5.6787124
• Log P: 5.6794977
• Molar Refractivity: 113.6856 cm^3
• Polarizability: 43.432865 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds