sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide

C48H57F6N4NaO12 — CID 159471685

About sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide

sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide (PubChem CID 159471685) has the molecular formula C48H57F6N4NaO12 and a molecular weight of 1018.98 g/mol. Its IUPAC name is sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide
• PubChem CID: 159471685
• Molecular Formula: C48H57F6N4NaO12
• Molecular Weight: 1018.98 g/mol
• Exact Mass: 1018.38
• IUPAC Name: sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide
• SMILES: CCCc1c(OCCCN(C)c2ccc(C(=O)O)c(OC)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ccc(C(=O)OC)c(OC)c2)ccc2c(C(F)(F)F)noc12.CO.[Na+].[OH-]
• InChI: InChI=1S/C24H27F3N2O5.C23H25F3N2O5.CH4O.Na.H2O/c1-5-7-16-19(11-10-18-21(16)34-28-22(18)24(25,26)27)33-13-6-12-29(2)15-8-9-17(23(30)32-4)20(14-15)31-3;1-4-6-15-18(10-9-17-20(15)33-27-21(17)23(24,25)26)32-12-5-11-28(2)14-7-8-16(22(29)30)19(13-14)31-3;1-2;;/h8-11,14H,5-7,12-13H2,1-4H3;7-10,13H,4-6,11-12H2,1-3H3,(H,29,30);2H,1H3;;1H2/q;;;+1;/p-1
• InChIKey: LVWSAYGPQLIKHE-UHFFFAOYSA-M
• XLogP: 7.35
• TPSA: 209.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.98
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide?

The IUPAC name of sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide (CID 159471685) is sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide.

What is the SMILES notation for sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide?

The canonical SMILES for sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide is CCCc1c(OCCCN(C)c2ccc(C(=O)O)c(OC)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ccc(C(=O)OC)c(OC)c2)ccc2c(C(F)(F)F)noc12.CO.[Na+].[OH-].

What is the InChIKey of sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide?

The InChIKey is LVWSAYGPQLIKHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27F3N2O5.C23H25F3N2O5.CH4O.Na.H2O/c1-5-7-16-19(11-10-18-21(16)34-28-22(18)24(25,26)27)33-13-6-12-29(2)15-8-9-17(23(30)32-4)20(14-15)31-3;1-4-6-15-18(10-9-17-20(15)33-27-21(17)23(24,25)26)32-12-5-11-28(2)14-7-8-16(22(29)30)19(13-14)31-3;1-2;;/h8-11,14H,5-7,12-13H2,1-4H3;7-10,13H,4-6,11-12H2,1-3H3,(H,29,30);2H,1H3;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide?

sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide has a molecular weight of 1018.98 g/mol, XLogP of 7.35, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide is sourced from PubChem (CID 159471685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).