sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane

C48H54Br2F6IN4NaO8 — CID 161212094

About sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane

sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane (PubChem CID 161212094) has the molecular formula C48H54Br2F6IN4NaO8 and a molecular weight of 1238.67 g/mol. Its IUPAC name is sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane.

Molecular Properties

• Compound Name: sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane
• PubChem CID: 161212094
• Molecular Formula: C48H54Br2F6IN4NaO8
• Molecular Weight: 1238.67 g/mol
• Exact Mass: 1236.12
• IUPAC Name: sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane
• SMILES: CCCc1c(OCCCN(C)c2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNc2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12.CI.[H-].[Na+]
• InChI: InChI=1S/C24H26BrF3N2O4.C23H24BrF3N2O4.CH3I.Na.H/c1-4-7-17-20(11-10-18-21(17)34-29-22(18)24(26,27)28)33-13-6-12-30(3)15-8-9-16(19(25)14-15)23(31)32-5-2;1-3-6-16-19(10-9-17-20(16)33-29-21(17)23(25,26)27)32-12-5-11-28-14-7-8-15(18(24)13-14)22(30)31-4-2;1-2;;/h8-11,14H,4-7,12-13H2,1-3H3;7-10,13,28H,3-6,11-12H2,1-2H3;1H3;;/q;;;+1;-1
• InChIKey: NJAZLCQRHFTBLW-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.67
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane?

The IUPAC name of sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane (CID 161212094) is sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane.

What is the SMILES notation for sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane?

The canonical SMILES for sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane is CCCc1c(OCCCN(C)c2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNc2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12.CI.[H-].[Na+].

What is the InChIKey of sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane?

The InChIKey is NJAZLCQRHFTBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N2O4.C23H24BrF3N2O4.CH3I.Na.H/c1-4-7-17-20(11-10-18-21(17)34-29-22(18)24(26,27)28)33-13-6-12-30(3)15-8-9-16(19(25)14-15)23(31)32-5-2;1-3-6-16-19(10-9-17-20(16)33-29-21(17)23(25,26)27)32-12-5-11-28-14-7-8-15(18(24)13-14)22(30)31-4-2;1-2;;/h8-11,14H,4-7,12-13H2,1-3H3;7-10,13,28H,3-6,11-12H2,1-2H3;1H3;;/q;;;+1;-1.

What are the key properties of sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane?

sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane has a molecular weight of 1238.67 g/mol, XLogP of 11.43, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane is sourced from PubChem (CID 161212094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).