disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)

C93H98BF13N8Na2O32S4 — CID 157150838

IUPACdisodium;aniline;bis(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;(3-fluorophenyl)boronic acid;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(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.OB(O)c1cccc(F)c1.[Na+].[Na+]
InChIInChI=1S/C19H21NO4.2C12H15NO4.2C11H13NO5.2C8H5F6NO4S2.C6H6BFO2.C6H7N.2Na/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;2*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;8-6-3-1-2-5(4-6)7(9)10;7-6-4-2-1-3-5-6;;/h4-8,11-12H,3,9-10,13H2,1-2H3;2*6-7,15H,3-5H2,1-2H3;2*5-6,13,15H,2-4H2,1H3;2*1-5H;1-4,9-10H;1-5H,7H2;;/q;;;;;;;;;2*+1/p-2
InChIKeyALFVTBBDKZDAMD-UHFFFAOYSA-L
MW2271.86 g/mol
LogP6.68
Rot. Bonds35

About disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)

disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) (PubChem CID 157150838) has the molecular formula C93H98BF13N8Na2O32S4 and a molecular weight of 2271.86 g/mol. Its IUPAC name is disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide).

Molecular Properties

Compound Namedisodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)
PubChem CID157150838
Molecular FormulaC93H98BF13N8Na2O32S4
Molecular Weight2271.86 g/mol
Exact Mass2270.49
IUPAC Namedisodium;aniline;bis(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;(3-fluorophenyl)boronic acid;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(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.OB(O)c1cccc(F)c1.[Na+].[Na+]
InChIInChI=1S/C19H21NO4.2C12H15NO4.2C11H13NO5.2C8H5F6NO4S2.C6H6BFO2.C6H7N.2Na/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;2*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;8-6-3-1-2-5(4-6)7(9)10;7-6-4-2-1-3-5-6;;/h4-8,11-12H,3,9-10,13H2,1-2H3;2*6-7,15H,3-5H2,1-2H3;2*5-6,13,15H,2-4H2,1H3;2*1-5H;1-4,9-10H;1-5H,7H2;;/q;;;;;;;;;2*+1/p-2
InChIKeyALFVTBBDKZDAMD-UHFFFAOYSA-L
XLogP6.68
TPSA627.09 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002271.86
LogP ≤ 56.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;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 disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The IUPAC name of disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) (CID 157150838) is disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide).
What is the SMILES notation for disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The canonical SMILES for disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;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(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.OB(O)c1cccc(F)c1.[Na+].[Na+].
What is the InChIKey of disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The InChIKey is ALFVTBBDKZDAMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H21NO4.2C12H15NO4.2C11H13NO5.2C8H5F6NO4S2.C6H6BFO2.C6H7N.2Na/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;2*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;8-6-3-1-2-5(4-6)7(9)10;7-6-4-2-1-3-5-6;;/h4-8,11-12H,3,9-10,13H2,1-2H3;2*6-7,15H,3-5H2,1-2H3;2*5-6,13,15H,2-4H2,1H3;2*1-5H;1-4,9-10H;1-5H,7H2;;/q;;;;;;;;;2*+1/p-2.
What are the key properties of disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)?
disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) has a molecular weight of 2271.86 g/mol, XLogP of 6.68, 35 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;aniline;bis(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;(3-fluorophenyl)boronic acid;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide) is sourced from PubChem (CID 157150838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).