ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate

C18H17NO3 — CID 101489829

IUPACethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=C(C(C)=O)C=CC1C#Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-3-22-18(21)19-13-16(14(2)20)10-12-17(19)11-9-15-7-5-4-6-8-15/h4-8,10,12-13,17H,3H2,1-2H3
InChIKeyMRTLLHZXKVWCNJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.91
Rot. Bonds2

About ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate

ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate (PubChem CID 101489829) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
PubChem CID101489829
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=C(C(C)=O)C=CC1C#Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-3-22-18(21)19-13-16(14(2)20)10-12-17(19)11-9-15-7-5-4-6-8-15/h4-8,10,12-13,17H,3H2,1-2H3
InChIKeyMRTLLHZXKVWCNJ-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
CID 24813037
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
CID 11185554
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
ethyl 1-(2-phenylethynyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 132523369
ethyl (2R)-2-triphenylstannylpropanoate
CID 99771305
2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate
CID 139091219
ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate
CID 10778324
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate (CID 101489829) is ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate is CCOC(=O)N1C=C(C(C)=O)C=CC1C#Cc1ccccc1.
What is the InChIKey of ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
The InChIKey is MRTLLHZXKVWCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-3-22-18(21)19-13-16(14(2)20)10-12-17(19)11-9-15-7-5-4-6-8-15/h4-8,10,12-13,17H,3H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101489829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).