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

C45H49F6N4NaO9 — CID 157268099

IUPACsodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12.[Na+].[OH-]
InChIInChI=1S/C23H25F3N2O4.C22H23F3N2O4.Na.H2O/c1-4-6-17-19(12-11-18-20(17)32-27-21(18)23(24,25)26)31-14-5-13-28(2)16-9-7-15(8-10-16)22(29)30-3;1-3-5-16-18(11-10-17-19(16)31-26-20(17)22(23,24)25)30-13-4-12-27(2)15-8-6-14(7-9-15)21(28)29;;/h7-12H,4-6,13-14H2,1-3H3;6-11H,3-5,12-13H2,1-2H3,(H,28,29);;1H2/q;;+1;/p-1
InChIKeyAYFLLXUMNUDVSH-UHFFFAOYSA-M
MW926.88 g/mol
LogP7.72
Rot. Bonds18

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

sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide (PubChem CID 157268099) has the molecular formula C45H49F6N4NaO9 and a molecular weight of 926.88 g/mol. Its IUPAC name is sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide
PubChem CID157268099
Molecular FormulaC45H49F6N4NaO9
Molecular Weight926.88 g/mol
Exact Mass926.33
IUPAC Namesodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12.[Na+].[OH-]
InChIInChI=1S/C23H25F3N2O4.C22H23F3N2O4.Na.H2O/c1-4-6-17-19(12-11-18-20(17)32-27-21(18)23(24,25)26)31-14-5-13-28(2)16-9-7-15(8-10-16)22(29)30-3;1-3-5-16-18(11-10-17-19(16)31-26-20(17)22(23,24)25)30-13-4-12-27(2)15-8-6-14(7-9-15)21(28)29;;/h7-12H,4-6,13-14H2,1-3H3;6-11H,3-5,12-13H2,1-2H3,(H,28,29);;1H2/q;;+1;/p-1
InChIKeyAYFLLXUMNUDVSH-UHFFFAOYSA-M
XLogP7.72
TPSA170.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.88
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide?
The IUPAC name of sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide (CID 157268099) is sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide.
What is the SMILES notation for sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide?
The canonical SMILES for sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide is CCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12.[Na+].[OH-].
What is the InChIKey of sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide?
The InChIKey is AYFLLXUMNUDVSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25F3N2O4.C22H23F3N2O4.Na.H2O/c1-4-6-17-19(12-11-18-20(17)32-27-21(18)23(24,25)26)31-14-5-13-28(2)16-9-7-15(8-10-16)22(29)30-3;1-3-5-16-18(11-10-17-19(16)31-26-20(17)22(23,24)25)30-13-4-12-27(2)15-8-6-14(7-9-15)21(28)29;;/h7-12H,4-6,13-14H2,1-3H3;6-11H,3-5,12-13H2,1-2H3,(H,28,29);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide?
sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide has a molecular weight of 926.88 g/mol, XLogP of 7.72, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;hydroxide is sourced from PubChem (CID 157268099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).