sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)

C75H78F12N7NaO26S4 — CID 159397548

IUPACsodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)
SMILESCCOC(=O)CCC(=O)c1ncc(C)cc1OCc1ccccc1.CCOC(=O)CCC(=O)c1ncc(C)cc1[O-].CCOC(=O)CCC(=O)c1ncc(O)cc1O.CCOC(=O)CCC(=O)c1ncc(O)cc1O.Nc1ccccc1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C19H21NO4.C12H15NO4.2C11H13NO5.2C8H5F6NO4S2.C6H7N.Na/c1-3-23-18(22)10-9-16(21)19-17(11-14(2)12-20-19)24-13-15-7-5-4-6-8-15;1-3-17-11(16)5-4-9(14)12-10(15)6-8(2)7-13-12;2*1-2-17-10(16)4-3-8(14)11-9(15)5-7(13)6-12-11;2*9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;7-6-4-2-1-3-5-6;/h4-8,11-12H,3,9-10,13H2,1-2H3;6-7,15H,3-5H2,1-2H3;2*5-6,13,15H,2-4H2,1H3;2*1-5H;1-5H,7H2;/q;;;;;;;+1/p-1
InChIKeyLMXSJODZVMVYHR-UHFFFAOYSA-M
MW1872.71 g/mol
LogP9.18
Rot. Bonds29

About sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)

sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) (PubChem CID 159397548) has the molecular formula C75H78F12N7NaO26S4 and a molecular weight of 1872.71 g/mol. Its IUPAC name is sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide).

Molecular Properties

Compound Namesodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)
PubChem CID159397548
Molecular FormulaC75H78F12N7NaO26S4
Molecular Weight1872.71 g/mol
Exact Mass1871.36
IUPAC Namesodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)
SMILESCCOC(=O)CCC(=O)c1ncc(C)cc1OCc1ccccc1.CCOC(=O)CCC(=O)c1ncc(C)cc1[O-].CCOC(=O)CCC(=O)c1ncc(O)cc1O.CCOC(=O)CCC(=O)c1ncc(O)cc1O.Nc1ccccc1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C19H21NO4.C12H15NO4.2C11H13NO5.2C8H5F6NO4S2.C6H7N.Na/c1-3-23-18(22)10-9-16(21)19-17(11-14(2)12-20-19)24-13-15-7-5-4-6-8-15;1-3-17-11(16)5-4-9(14)12-10(15)6-8(2)7-13-12;2*1-2-17-10(16)4-3-8(14)11-9(15)5-7(13)6-12-11;2*9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;7-6-4-2-1-3-5-6;/h4-8,11-12H,3,9-10,13H2,1-2H3;6-7,15H,3-5H2,1-2H3;2*5-6,13,15H,2-4H2,1H3;2*1-5H;1-5H,7H2;/q;;;;;;;+1/p-1
InChIKeyLMXSJODZVMVYHR-UHFFFAOYSA-M
XLogP9.18
TPSA507.31 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.71
LogP ≤ 59.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The IUPAC name of sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) (CID 159397548) is sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide).
What is the SMILES notation for sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The canonical SMILES for sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) is CCOC(=O)CCC(=O)c1ncc(C)cc1OCc1ccccc1.CCOC(=O)CCC(=O)c1ncc(C)cc1[O-].CCOC(=O)CCC(=O)c1ncc(O)cc1O.CCOC(=O)CCC(=O)c1ncc(O)cc1O.Nc1ccccc1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The InChIKey is LMXSJODZVMVYHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO4.C12H15NO4.2C11H13NO5.2C8H5F6NO4S2.C6H7N.Na/c1-3-23-18(22)10-9-16(21)19-17(11-14(2)12-20-19)24-13-15-7-5-4-6-8-15;1-3-17-11(16)5-4-9(14)12-10(15)6-8(2)7-13-12;2*1-2-17-10(16)4-3-8(14)11-9(15)5-7(13)6-12-11;2*9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;7-6-4-2-1-3-5-6;/h4-8,11-12H,3,9-10,13H2,1-2H3;6-7,15H,3-5H2,1-2H3;2*5-6,13,15H,2-4H2,1H3;2*1-5H;1-5H,7H2;/q;;;;;;;+1/p-1.
What are the key properties of sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) has a molecular weight of 1872.71 g/mol, XLogP of 9.18, 29 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;aniline;2-(4-ethoxy-4-oxobutanoyl)-5-methylpyridin-3-olate;bis(ethyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate);ethyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) is sourced from PubChem (CID 159397548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).