4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid

C94H89ClIN7O33Si — CID 160538350

IUPAC4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid
SMILESC#Cc1cc(C(=O)OCC)nc(C(=O)OCC)c1.CCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C(=O)OCC)n1.CCOC(=O)c1cc(C#Cc2ccc(C(=O)O)cc2)cc(C(=O)OCC)n1.CCOC(=O)c1cc(Cl)cc(C(=O)OCC)n1.CCOC(=O)c1cc(I)cc(C(=O)OCC)n1.O=C(O)c1cc(=O)cc(C(=O)O)[nH]1.O=C(O)c1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO6.C16H9NO6.C16H21NO4Si.C13H13NO4.C11H12ClNO4.C11H12INO4.C7H5NO5/c1-3-26-19(24)16-11-14(12-17(21-16)20(25)27-4-2)6-5-13-7-9-15(10-8-13)18(22)23;18-14(19)11-5-3-9(4-6-11)1-2-10-7-12(15(20)21)17-13(8-10)16(22)23;1-6-20-15(18)13-10-12(8-9-22(3,4)5)11-14(17-13)16(19)21-7-2;1-4-9-7-10(12(15)17-5-2)14-11(8-9)13(16)18-6-3;2*1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2;9-3-1-4(6(10)11)8-5(2-3)7(12)13/h7-12H,3-4H2,1-2H3,(H,22,23);3-8H,(H,18,19)(H,20,21)(H,22,23);10-11H,6-7H2,1-5H3;1,7-8H,5-6H2,2-3H3;2*5-6H,3-4H2,1-2H3;1-2H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyQWLJLDPCSPOJQK-UHFFFAOYSA-N
MW2035.20 g/mol
LogP12.09
Rot. Bonds26

About 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid

4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 160538350) has the molecular formula C94H89ClIN7O33Si and a molecular weight of 2035.20 g/mol. Its IUPAC name is 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid
PubChem CID160538350
Molecular FormulaC94H89ClIN7O33Si
Molecular Weight2035.20 g/mol
Exact Mass2033.40
IUPAC Name4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid
SMILESC#Cc1cc(C(=O)OCC)nc(C(=O)OCC)c1.CCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C(=O)OCC)n1.CCOC(=O)c1cc(C#Cc2ccc(C(=O)O)cc2)cc(C(=O)OCC)n1.CCOC(=O)c1cc(Cl)cc(C(=O)OCC)n1.CCOC(=O)c1cc(I)cc(C(=O)OCC)n1.O=C(O)c1cc(=O)cc(C(=O)O)[nH]1.O=C(O)c1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO6.C16H9NO6.C16H21NO4Si.C13H13NO4.C11H12ClNO4.C11H12INO4.C7H5NO5/c1-3-26-19(24)16-11-14(12-17(21-16)20(25)27-4-2)6-5-13-7-9-15(10-8-13)18(22)23;18-14(19)11-5-3-9(4-6-11)1-2-10-7-12(15(20)21)17-13(8-10)16(22)23;1-6-20-15(18)13-10-12(8-9-22(3,4)5)11-14(17-13)16(19)21-7-2;1-4-9-7-10(12(15)17-5-2)14-11(8-9)13(16)18-6-3;2*1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2;9-3-1-4(6(10)11)8-5(2-3)7(12)13/h7-12H,3-4H2,1-2H3,(H,22,23);3-8H,(H,18,19)(H,20,21)(H,22,23);10-11H,6-7H2,1-5H3;1,7-8H,5-6H2,2-3H3;2*5-6H,3-4H2,1-2H3;1-2H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyQWLJLDPCSPOJQK-UHFFFAOYSA-N
XLogP12.09
TPSA597.00 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002035.20
LogP ≤ 512.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid with MolForge

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Related Compounds

6-[3-[[Tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-methylpyridine-2-carboxylic acid;5-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-4,6-dimethylpyridine-2-carboxylic acid;methyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-methylpyridine-2-carboxylate;methyl 5-[2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-4,6-dimethylpyridine-2-carboxylate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carboxylate;methyl 5-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-4,6-dimethylpyridine-2-carboxylate
CID 157238886
dimethyl 4-chloropyridine-2,6-dicarboxylate;dimethyl 4-phenylpyridine-2,6-dicarboxylate;methyl 6-(azidomethyl)-4-phenylpyridine-2-carboxylate;methyl 6-(chloromethyl)-4-phenylpyridine-2-carboxylate;methyl 6-(hydroxymethyl)-4-phenylpyridine-2-carboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 157872882
4-chloro-2-methyl-6-phenylpyridine;4-chloro-6-phenylpyridine-2-carboxylic acid;ethyl 4-chloro-6-phenylpyridine-2-carboxylate;2-methyl-6-phenyl-1H-pyridin-4-one;4-oxo-6-phenyl-1H-pyridine-2-carboxylic acid
CID 159647810

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid (CID 160538350) is 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid is C#Cc1cc(C(=O)OCC)nc(C(=O)OCC)c1.CCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C(=O)OCC)n1.CCOC(=O)c1cc(C#Cc2ccc(C(=O)O)cc2)cc(C(=O)OCC)n1.CCOC(=O)c1cc(Cl)cc(C(=O)OCC)n1.CCOC(=O)c1cc(I)cc(C(=O)OCC)n1.O=C(O)c1cc(=O)cc(C(=O)O)[nH]1.O=C(O)c1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1.
What is the InChIKey of 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is QWLJLDPCSPOJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6.C16H9NO6.C16H21NO4Si.C13H13NO4.C11H12ClNO4.C11H12INO4.C7H5NO5/c1-3-26-19(24)16-11-14(12-17(21-16)20(25)27-4-2)6-5-13-7-9-15(10-8-13)18(22)23;18-14(19)11-5-3-9(4-6-11)1-2-10-7-12(15(20)21)17-13(8-10)16(22)23;1-6-20-15(18)13-10-12(8-9-22(3,4)5)11-14(17-13)16(19)21-7-2;1-4-9-7-10(12(15)17-5-2)14-11(8-9)13(16)18-6-3;2*1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2;9-3-1-4(6(10)11)8-5(2-3)7(12)13/h7-12H,3-4H2,1-2H3,(H,22,23);3-8H,(H,18,19)(H,20,21)(H,22,23);10-11H,6-7H2,1-5H3;1,7-8H,5-6H2,2-3H3;2*5-6H,3-4H2,1-2H3;1-2H,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid?
4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 2035.20 g/mol, XLogP of 12.09, 26 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]ethynyl]benzoic acid;4-[2-(4-carboxyphenyl)ethynyl]pyridine-2,6-dicarboxylic acid;diethyl 4-chloropyridine-2,6-dicarboxylate;diethyl 4-ethynylpyridine-2,6-dicarboxylate;diethyl 4-iodopyridine-2,6-dicarboxylate;diethyl 4-(2-trimethylsilylethynyl)pyridine-2,6-dicarboxylate;4-oxo-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 160538350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).