ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate

C21H24ClIN2O6 — CID 138524023

IUPACethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(Cc2cc(O)c(Cl)nc2I)C(C)(C)COC(C)=O)ccc1=O
InChIInChI=1S/C21H24ClIN2O6/c1-5-30-20(29)14-10-25(7-6-15(14)27)17(21(3,4)11-31-12(2)26)9-13-8-16(28)18(22)24-19(13)23/h6-8,10,17,28H,5,9,11H2,1-4H3
InChIKeyOMFXERSTTZUTSH-UHFFFAOYSA-N
MW562.79 g/mol
LogP3.76
Rot. Bonds8

About ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate

ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate (PubChem CID 138524023) has the molecular formula C21H24ClIN2O6 and a molecular weight of 562.79 g/mol. Its IUPAC name is ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
PubChem CID138524023
Molecular FormulaC21H24ClIN2O6
Molecular Weight562.79 g/mol
Exact Mass562.04
IUPAC Nameethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(Cc2cc(O)c(Cl)nc2I)C(C)(C)COC(C)=O)ccc1=O
InChIInChI=1S/C21H24ClIN2O6/c1-5-30-20(29)14-10-25(7-6-15(14)27)17(21(3,4)11-31-12(2)26)9-13-8-16(28)18(22)24-19(13)23/h6-8,10,17,28H,5,9,11H2,1-4H3
InChIKeyOMFXERSTTZUTSH-UHFFFAOYSA-N
XLogP3.76
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate
CID 175042193
ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
CID 142554059
ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate
CID 139462501
1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid
CID 139462340
tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 160991672
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272
ethyl 1-chloro-8-methylpyrrolo[1,2-a]pyrazine-7-carboxylate
CID 59788143
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 2-methyl-1-tri(propan-2-yl)silylpyrrole-3-carboxylate
CID 90387563
ethyl 2-(difluoromethyl)-6-iodo-5-methoxypyridine-3-carboxylate
CID 133101859

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate (CID 138524023) is ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate is CCOC(=O)c1cn(C(Cc2cc(O)c(Cl)nc2I)C(C)(C)COC(C)=O)ccc1=O.
What is the InChIKey of ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?
The InChIKey is OMFXERSTTZUTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClIN2O6/c1-5-30-20(29)14-10-25(7-6-15(14)27)17(21(3,4)11-31-12(2)26)9-13-8-16(28)18(22)24-19(13)23/h6-8,10,17,28H,5,9,11H2,1-4H3.
What are the key properties of ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?
ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate has a molecular weight of 562.79 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 138524023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).