sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide

C46H49Cl2F6N2NaO10 — CID 161124959

IUPACsodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1.CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)OC)c1ccc(Cl)cc1.CO.[Na+].[OH-]
InChIInChI=1S/C23H23ClF3NO4.C22H21ClF3NO4.CH4O.Na.H2O/c1-4-6-14-12-17-20(32-28-21(17)23(25,26)27)16(7-5-2)18(14)31-19(22(29)30-3)13-8-10-15(24)11-9-13;1-3-5-13-11-16-19(31-27-20(16)22(24,25)26)15(6-4-2)17(13)30-18(21(28)29)12-7-9-14(23)10-8-12;1-2;;/h8-12,19H,4-7H2,1-3H3;7-11,18H,3-6H2,1-2H3,(H,28,29);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyULLCBQNJBWQLPL-UHFFFAOYSA-M
MW997.79 g/mol
LogP9.74
Rot. Bonds16

About sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide

sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide (PubChem CID 161124959) has the molecular formula C46H49Cl2F6N2NaO10 and a molecular weight of 997.79 g/mol. Its IUPAC name is sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide.

Molecular Properties

Compound Namesodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide
PubChem CID161124959
Molecular FormulaC46H49Cl2F6N2NaO10
Molecular Weight997.79 g/mol
Exact Mass996.26
IUPAC Namesodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1.CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)OC)c1ccc(Cl)cc1.CO.[Na+].[OH-]
InChIInChI=1S/C23H23ClF3NO4.C22H21ClF3NO4.CH4O.Na.H2O/c1-4-6-14-12-17-20(32-28-21(17)23(25,26)27)16(7-5-2)18(14)31-19(22(29)30-3)13-8-10-15(24)11-9-13;1-3-5-13-11-16-19(31-27-20(16)22(24,25)26)15(6-4-2)17(13)30-18(21(28)29)12-7-9-14(23)10-8-12;1-2;;/h8-12,19H,4-7H2,1-3H3;7-11,18H,3-6H2,1-2H3,(H,28,29);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyULLCBQNJBWQLPL-UHFFFAOYSA-M
XLogP9.74
TPSA184.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.79
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide with MolForge

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Related Compounds

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
CID 10202354
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide
CID 10186568
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid
CID 10185575
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-methylpropanoic acid
CID 10292707
2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid
CID 90763901
N-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-ethylphenyl)acetamide
CID 91386188
2-(4-chlorophenyl)-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,6-dipropylphenoxy]acetic acid;methane;methanol;methyl 2-(4-chlorophenyl)-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,6-dipropylphenoxy]acetate
CID 159554948
5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole
CID 10279320
(2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
CID 11178156
2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid
CID 87954125
4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
CID 19080432
5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol
CID 172965388

Frequently Asked Questions

What is the IUPAC name of sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide?
The IUPAC name of sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide (CID 161124959) is sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide.
What is the SMILES notation for sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide?
The canonical SMILES for sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1.CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)OC)c1ccc(Cl)cc1.CO.[Na+].[OH-].
What is the InChIKey of sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide?
The InChIKey is ULLCBQNJBWQLPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23ClF3NO4.C22H21ClF3NO4.CH4O.Na.H2O/c1-4-6-14-12-17-20(32-28-21(17)23(25,26)27)16(7-5-2)18(14)31-19(22(29)30-3)13-8-10-15(24)11-9-13;1-3-5-13-11-16-19(31-27-20(16)22(24,25)26)15(6-4-2)17(13)30-18(21(28)29)12-7-9-14(23)10-8-12;1-2;;/h8-12,19H,4-7H2,1-3H3;7-11,18H,3-6H2,1-2H3,(H,28,29);2H,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide?
sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide has a molecular weight of 997.79 g/mol, XLogP of 9.74, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide is sourced from PubChem (CID 161124959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).