ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate

C21H21ClN2O4 — CID 130268166

IUPACethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(-c2cccc(C#C[C@@H](O)C(=O)N(C)CC)c2)n1
InChIInChI=1S/C21H21ClN2O4/c1-4-24(3)20(26)19(25)10-9-14-7-6-8-15(11-14)17-12-16(22)13-18(23-17)21(27)28-5-2/h6-8,11-13,19,25H,4-5H2,1-3H3/t19-/m1/s1
InChIKeyAFEHKILVHVONIM-LJQANCHMSA-N
MW400.86 g/mol
LogP2.77
Rot. Bonds5

About ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate

ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate (PubChem CID 130268166) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate
PubChem CID130268166
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nameethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(-c2cccc(C#C[C@@H](O)C(=O)N(C)CC)c2)n1
InChIInChI=1S/C21H21ClN2O4/c1-4-24(3)20(26)19(25)10-9-14-7-6-8-15(11-14)17-12-16(22)13-18(23-17)21(27)28-5-2/h6-8,11-13,19,25H,4-5H2,1-3H3/t19-/m1/s1
InChIKeyAFEHKILVHVONIM-LJQANCHMSA-N
XLogP2.77
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
1-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 144793006
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
diethyl 5,7-dichloroquinoline-2,4-dicarboxylate
CID 19747565
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958
ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
CID 112561955
ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate
CID 122609392
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 144792839
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 123392972
ethyl 6-(3-chlorophenyl)-2-propan-2-ylpyridine-3-carboxylate
CID 116533326
4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide
CID 155364487

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate (CID 130268166) is ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate is CCOC(=O)c1cc(Cl)cc(-c2cccc(C#C[C@@H](O)C(=O)N(C)CC)c2)n1.
What is the InChIKey of ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate?
The InChIKey is AFEHKILVHVONIM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-4-24(3)20(26)19(25)10-9-14-7-6-8-15(11-14)17-12-16(22)13-18(23-17)21(27)28-5-2/h6-8,11-13,19,25H,4-5H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate?
ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 130268166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).