ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone

C37H44N4O10 — CID 158019087

IUPACethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1.CC(C)(O)c1ccnc(C(=O)O)c1.CCOC(=O)c1cc(C(C)(C)O)ccn1.CCOC(=O)c1cc(C(C)=O)ccn1
InChIInChI=1S/C11H15NO3.C10H11NO3.C9H11NO3.C7H7NO/c1-4-15-10(13)9-7-8(5-6-12-9)11(2,3)14;1-3-14-10(13)9-6-8(7(2)12)4-5-11-9;1-9(2,13)6-3-4-10-7(5-6)8(11)12;1-6(9)7-2-4-8-5-3-7/h5-7,14H,4H2,1-3H3;4-6H,3H2,1-2H3;3-5,13H,1-2H3,(H,11,12);2-5H,1H3
InChIKeyFFVMOIFXVCWSLA-UHFFFAOYSA-N
MW704.78 g/mol
LogP5.24
Rot. Bonds9

About ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone

ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone (PubChem CID 158019087) has the molecular formula C37H44N4O10 and a molecular weight of 704.78 g/mol. Its IUPAC name is ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone.

Molecular Properties

Compound Nameethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone
PubChem CID158019087
Molecular FormulaC37H44N4O10
Molecular Weight704.78 g/mol
Exact Mass704.31
IUPAC Nameethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1.CC(C)(O)c1ccnc(C(=O)O)c1.CCOC(=O)c1cc(C(C)(C)O)ccn1.CCOC(=O)c1cc(C(C)=O)ccn1
InChIInChI=1S/C11H15NO3.C10H11NO3.C9H11NO3.C7H7NO/c1-4-15-10(13)9-7-8(5-6-12-9)11(2,3)14;1-3-14-10(13)9-6-8(7(2)12)4-5-11-9;1-9(2,13)6-3-4-10-7(5-6)8(11)12;1-6(9)7-2-4-8-5-3-7/h5-7,14H,4H2,1-3H3;4-6H,3H2,1-2H3;3-5,13H,1-2H3,(H,11,12);2-5H,1H3
InChIKeyFFVMOIFXVCWSLA-UHFFFAOYSA-N
XLogP5.24
TPSA216.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone with MolForge

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Related Compounds

ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 145150631
benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate
CID 167031341
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
CID 58955791
fluoro 4-acetylpyridine-2-carboxylate
CID 143534060
pyridine;pyridine-2,4-dicarboxylic acid
CID 159305579
bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 158617710
ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate
CID 122239334
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
2-amino-3-(2-ethoxycarbonyl-4-pyridinyl)propanoic acid
CID 90034851
ethyl carbonochloridate;pyridine-4-carboxylic acid
CID 174781214

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone?
The IUPAC name of ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone (CID 158019087) is ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone.
What is the SMILES notation for ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone?
The canonical SMILES for ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone is CC(=O)c1ccncc1.CC(C)(O)c1ccnc(C(=O)O)c1.CCOC(=O)c1cc(C(C)(C)O)ccn1.CCOC(=O)c1cc(C(C)=O)ccn1.
What is the InChIKey of ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone?
The InChIKey is FFVMOIFXVCWSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C10H11NO3.C9H11NO3.C7H7NO/c1-4-15-10(13)9-7-8(5-6-12-9)11(2,3)14;1-3-14-10(13)9-6-8(7(2)12)4-5-11-9;1-9(2,13)6-3-4-10-7(5-6)8(11)12;1-6(9)7-2-4-8-5-3-7/h5-7,14H,4H2,1-3H3;4-6H,3H2,1-2H3;3-5,13H,1-2H3,(H,11,12);2-5H,1H3.
What are the key properties of ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone?
ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone has a molecular weight of 704.78 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone is sourced from PubChem (CID 158019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).