tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine

C114H138Cl2N8O23 — CID 159287200

IUPACtert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine
SMILESC1CCNCC1.CC(=O)c1cc(C)nc(Cl)c1.CC(C)(C)OC(=O)c1ccc(C=O)cc1.CCO.CCOC(=O)c1cc(C(=O)/C=C/c2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.CCOC(=O)c1cc(C(=O)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.CCOC(=O)c1cc(C(C)=O)cc(C)n1.CCOC(=O)c1cc(C(O)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.Cc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C23H29NO5.C23H27NO5.C23H25NO5.C12H14O3.C11H13NO3.C8H8ClNO.C7H5ClN2.C5H11N.C2H6O/c3*1-6-28-22(27)19-14-18(13-15(2)24-19)20(25)12-9-16-7-10-17(11-8-16)21(26)29-23(3,4)5;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;1-4-15-11(14)10-6-9(8(3)13)5-7(2)12-10;1-5-3-7(6(2)11)4-8(9)10-5;1-5-2-6(4-9)3-7(8)10-5;1-2-4-6-5-3-1;1-2-3/h7-8,10-11,13-14,20,25H,6,9,12H2,1-5H3;7-8,10-11,13-14H,6,9,12H2,1-5H3;7-14H,6H2,1-5H3;4-8H,1-3H3;5-6H,4H2,1-3H3;3-4H,1-2H3;2-3H,1H3;6H,1-5H2;3H,2H2,1H3/b;;12-9+;;;;;;
InChIKeyKZQUQLXINOYALI-AGCFKIRFSA-N
MW2059.30 g/mol
LogP22.09
Rot. Bonds26

About tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine

tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine (PubChem CID 159287200) has the molecular formula C114H138Cl2N8O23 and a molecular weight of 2059.30 g/mol. Its IUPAC name is tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine.

Molecular Properties

Compound Nametert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine
PubChem CID159287200
Molecular FormulaC114H138Cl2N8O23
Molecular Weight2059.30 g/mol
Exact Mass2056.93
IUPAC Nametert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine
SMILESC1CCNCC1.CC(=O)c1cc(C)nc(Cl)c1.CC(C)(C)OC(=O)c1ccc(C=O)cc1.CCO.CCOC(=O)c1cc(C(=O)/C=C/c2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.CCOC(=O)c1cc(C(=O)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.CCOC(=O)c1cc(C(C)=O)cc(C)n1.CCOC(=O)c1cc(C(O)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.Cc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C23H29NO5.C23H27NO5.C23H25NO5.C12H14O3.C11H13NO3.C8H8ClNO.C7H5ClN2.C5H11N.C2H6O/c3*1-6-28-22(27)19-14-18(13-15(2)24-19)20(25)12-9-16-7-10-17(11-8-16)21(26)29-23(3,4)5;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;1-4-15-11(14)10-6-9(8(3)13)5-7(2)12-10;1-5-3-7(6(2)11)4-8(9)10-5;1-5-2-6(4-9)3-7(8)10-5;1-2-4-6-5-3-1;1-2-3/h7-8,10-11,13-14,20,25H,6,9,12H2,1-5H3;7-8,10-11,13-14H,6,9,12H2,1-5H3;7-14H,6H2,1-5H3;4-8H,1-3H3;5-6H,4H2,1-3H3;3-4H,1-2H3;2-3H,1H3;6H,1-5H2;3H,2H2,1H3/b;;12-9+;;;;;;
InChIKeyKZQUQLXINOYALI-AGCFKIRFSA-N
XLogP22.09
TPSA449.37 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002059.30
LogP ≤ 522.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine with MolForge

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Related Compounds

2,6-Dichloropyridine-4-carboxylic acid;methyl 2-acetyl-6-(3-chloro-4-fluorophenyl)pyridine-4-carboxylate;methyl 2-chloro-6-(3-chloro-4-fluorophenyl)pyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-ethenylpyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-formylpyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)pyridine-4-carboxylate;methyl 2,6-dichloropyridine-4-carboxylate
CID 157237861
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
2,6-Dichloropyridine-4-carboxylic acid;methane;methyl 2-acetyl-6-(3-chloro-4-fluorophenyl)pyridine-4-carboxylate;methyl 2-chloro-6-(3-chloro-4-fluorophenyl)pyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-ethenylpyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-formylpyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)pyridine-4-carboxylate;methyl 2,6-dichloropyridine-4-carboxylate
CID 161487187
4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid;methyl (2S)-2-[4-(4-aminophenyl)-6-cyano-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 4-chloro-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate;methyl (2S)-2-[4-(4-chlorophenyl)-6-cyano-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
CID 161874410
2,6-Dichloropyridine-4-carboxylic acid;methyl 2-acetyl-6-(3-chloro-4-fluorophenyl)pyridine-4-carboxylate;methyl 2-chloro-6-(3-chloro-4-fluorophenyl)pyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-ethenylpyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-formylpyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)pyridine-4-carboxylate;methyl 2,6-dichloropyridine-4-carboxylate
CID 162244151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine?
The IUPAC name of tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine (CID 159287200) is tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine.
What is the SMILES notation for tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine?
The canonical SMILES for tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine is C1CCNCC1.CC(=O)c1cc(C)nc(Cl)c1.CC(C)(C)OC(=O)c1ccc(C=O)cc1.CCO.CCOC(=O)c1cc(C(=O)/C=C/c2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.CCOC(=O)c1cc(C(=O)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.CCOC(=O)c1cc(C(C)=O)cc(C)n1.CCOC(=O)c1cc(C(O)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.Cc1cc(C#N)cc(Cl)n1.
What is the InChIKey of tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine?
The InChIKey is KZQUQLXINOYALI-AGCFKIRFSA-N. The full InChI is InChI=1S/C23H29NO5.C23H27NO5.C23H25NO5.C12H14O3.C11H13NO3.C8H8ClNO.C7H5ClN2.C5H11N.C2H6O/c3*1-6-28-22(27)19-14-18(13-15(2)24-19)20(25)12-9-16-7-10-17(11-8-16)21(26)29-23(3,4)5;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;1-4-15-11(14)10-6-9(8(3)13)5-7(2)12-10;1-5-3-7(6(2)11)4-8(9)10-5;1-5-2-6(4-9)3-7(8)10-5;1-2-4-6-5-3-1;1-2-3/h7-8,10-11,13-14,20,25H,6,9,12H2,1-5H3;7-8,10-11,13-14H,6,9,12H2,1-5H3;7-14H,6H2,1-5H3;4-8H,1-3H3;5-6H,4H2,1-3H3;3-4H,1-2H3;2-3H,1H3;6H,1-5H2;3H,2H2,1H3/b;;12-9+;;;;;;.
What are the key properties of tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine?
tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine has a molecular weight of 2059.30 g/mol, XLogP of 22.09, 26 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formylbenzoate;2-chloro-6-methylpyridine-4-carbonitrile;1-(2-chloro-6-methyl-4-pyridinyl)ethanone;ethanol;ethyl 4-acetyl-6-methylpyridine-2-carboxylate;ethyl 4-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]pyridine-2-carboxylate;ethyl 6-methyl-4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoyl]pyridine-2-carboxylate;piperidine is sourced from PubChem (CID 159287200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).