4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one

C100H97Cl2N11O17 — CID 161022407

IUPAC4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one
SMILESCOC(=O)c1ccc(Cn2ccc(C3(c4ccccn4)CCCO3)cc2=O)cc1.COC(=O)c1ccccn1.Clc1cc(C2(c3ccccn3)CCCO2)ccn1.O=C(CCCCl)c1ccccn1.O=C(CO)c1ccc(Cn2ccc(C3(c4ccccn4)CCCO3)cc2=O)cc1.O=C1OCCC1C(=O)c1ccccn1.O=c1cc(C2(c3ccccn3)CCCO2)cc[nH]1
InChIInChI=1S/2C23H22N2O4.C14H13ClN2O.C14H14N2O2.C10H9NO3.C9H10ClNO.C7H7NO2/c1-28-22(27)18-8-6-17(7-9-18)16-25-13-10-19(15-21(25)26)23(11-4-14-29-23)20-5-2-3-12-24-20;26-16-20(27)18-7-5-17(6-8-18)15-25-12-9-19(14-22(25)28)23(10-3-13-29-23)21-4-1-2-11-24-21;15-13-10-11(5-8-17-13)14(6-3-9-18-14)12-4-1-2-7-16-12;17-13-10-11(5-8-16-13)14(6-3-9-18-14)12-4-1-2-7-15-12;12-9(7-4-6-14-10(7)13)8-3-1-2-5-11-8;10-6-3-5-9(12)8-4-1-2-7-11-8;1-10-7(9)6-4-2-3-5-8-6/h2-3,5-10,12-13,15H,4,11,14,16H2,1H3;1-2,4-9,11-12,14,26H,3,10,13,15-16H2;1-2,4-5,7-8,10H,3,6,9H2;1-2,4-5,7-8,10H,3,6,9H2,(H,16,17);1-3,5,7H,4,6H2;1-2,4,7H,3,5-6H2;2-5H,1H3
InChIKeyTYNWMKWCDNUWKK-UHFFFAOYSA-N
MW1795.84 g/mol
LogP14.64
Rot. Bonds22

About 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one

4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one (PubChem CID 161022407) has the molecular formula C100H97Cl2N11O17 and a molecular weight of 1795.84 g/mol. Its IUPAC name is 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one
PubChem CID161022407
Molecular FormulaC100H97Cl2N11O17
Molecular Weight1795.84 g/mol
Exact Mass1793.64
IUPAC Name4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one
SMILESCOC(=O)c1ccc(Cn2ccc(C3(c4ccccn4)CCCO3)cc2=O)cc1.COC(=O)c1ccccn1.Clc1cc(C2(c3ccccn3)CCCO2)ccn1.O=C(CCCCl)c1ccccn1.O=C(CO)c1ccc(Cn2ccc(C3(c4ccccn4)CCCO3)cc2=O)cc1.O=C1OCCC1C(=O)c1ccccn1.O=c1cc(C2(c3ccccn3)CCCO2)cc[nH]1
InChIInChI=1S/2C23H22N2O4.C14H13ClN2O.C14H14N2O2.C10H9NO3.C9H10ClNO.C7H7NO2/c1-28-22(27)18-8-6-17(7-9-18)16-25-13-10-19(15-21(25)26)23(11-4-14-29-23)20-5-2-3-12-24-20;26-16-20(27)18-7-5-17(6-8-18)15-25-12-9-19(14-22(25)28)23(10-3-13-29-23)21-4-1-2-11-24-21;15-13-10-11(5-8-17-13)14(6-3-9-18-14)12-4-1-2-7-16-12;17-13-10-11(5-8-16-13)14(6-3-9-18-14)12-4-1-2-7-15-12;12-9(7-4-6-14-10(7)13)8-3-1-2-5-11-8;10-6-3-5-9(12)8-4-1-2-7-11-8;1-10-7(9)6-4-2-3-5-8-6/h2-3,5-10,12-13,15H,4,11,14,16H2,1H3;1-2,4-9,11-12,14,26H,3,10,13,15-16H2;1-2,4-5,7-8,10H,3,6,9H2;1-2,4-5,7-8,10H,3,6,9H2,(H,16,17);1-3,5,7H,4,6H2;1-2,4,7H,3,5-6H2;2-5H,1H3
InChIKeyTYNWMKWCDNUWKK-UHFFFAOYSA-N
XLogP14.64
TPSA367.24 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.84
LogP ≤ 514.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-1-pyridin-4-ylbutan-1-one;2-chloro-4-(2-pyridin-4-yloxolan-2-yl)pyridine;bis(1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-4-yloxolan-2-yl)pyridin-2-one);methyl 4-[[2-oxo-4-(2-pyridin-4-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-4-carboxylate;3-(pyridine-4-carbonyl)oxolan-2-one;4-(2-pyridin-4-yloxolan-2-yl)-1H-pyridin-2-one
CID 160040498
5-bromo-2-chloropyridine;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylic acid;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate
CID 160154114
(1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid
CID 160994587
5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide
CID 161155272
tert-butyl 2-(methylamino)-4-oxopentanoate;1-(2-chloro-6-methyl-4-pyridinyl)-N-methylmethanamine;1-(2-chloro-4-pyridinyl)-N-methylmethanamine;ethyl 2-(methylamino)propanoate;methane;1-(2-methoxyethyl)piperidine;methoxymethylbenzene;2-(methoxymethyl)pyridine;(2S)-2-(methylamino)-2-(4-methylphenyl)acetic acid;3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;2-(methylamino)-1-phenylethanone;N-methylbutan-1-amine;methyl (2S)-2-(methylamino)pentanoate;N-methyl-1-[(2R)-oxolan-2-yl]methanamine;N-methyl-1-[(2S)-oxolan-2-yl]methanamine;N-methyl-2-phenylethanamine;N-methyl-2-piperidin-1-ylethanamine;N-methylprop-2-yn-1-amine;N-methyl-2-pyridin-2-ylethanamine
CID 161353542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one (CID 161022407) is 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one is COC(=O)c1ccc(Cn2ccc(C3(c4ccccn4)CCCO3)cc2=O)cc1.COC(=O)c1ccccn1.Clc1cc(C2(c3ccccn3)CCCO2)ccn1.O=C(CCCCl)c1ccccn1.O=C(CO)c1ccc(Cn2ccc(C3(c4ccccn4)CCCO3)cc2=O)cc1.O=C1OCCC1C(=O)c1ccccn1.O=c1cc(C2(c3ccccn3)CCCO2)cc[nH]1.
What is the InChIKey of 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one?
The InChIKey is TYNWMKWCDNUWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22N2O4.C14H13ClN2O.C14H14N2O2.C10H9NO3.C9H10ClNO.C7H7NO2/c1-28-22(27)18-8-6-17(7-9-18)16-25-13-10-19(15-21(25)26)23(11-4-14-29-23)20-5-2-3-12-24-20;26-16-20(27)18-7-5-17(6-8-18)15-25-12-9-19(14-22(25)28)23(10-3-13-29-23)21-4-1-2-11-24-21;15-13-10-11(5-8-17-13)14(6-3-9-18-14)12-4-1-2-7-16-12;17-13-10-11(5-8-16-13)14(6-3-9-18-14)12-4-1-2-7-15-12;12-9(7-4-6-14-10(7)13)8-3-1-2-5-11-8;10-6-3-5-9(12)8-4-1-2-7-11-8;1-10-7(9)6-4-2-3-5-8-6/h2-3,5-10,12-13,15H,4,11,14,16H2,1H3;1-2,4-9,11-12,14,26H,3,10,13,15-16H2;1-2,4-5,7-8,10H,3,6,9H2;1-2,4-5,7-8,10H,3,6,9H2,(H,16,17);1-3,5,7H,4,6H2;1-2,4,7H,3,5-6H2;2-5H,1H3.
What are the key properties of 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one?
4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one has a molecular weight of 1795.84 g/mol, XLogP of 14.64, 22 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 161022407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).