ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate

C17H19ClN2O3 — CID 155032313

IUPACethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc(/C(Cl)=C(/C#N)C(C)=O)c(C)cn1
InChIInChI=1S/C17H19ClN2O3/c1-6-23-16(22)17(4,5)14-7-12(10(2)9-20-14)15(18)13(8-19)11(3)21/h7,9H,6H2,1-5H3/b15-13+
InChIKeyHHBQSMZKUPDMGR-FYWRMAATSA-N
MW334.80 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate

ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate (PubChem CID 155032313) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate
PubChem CID155032313
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Nameethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc(/C(Cl)=C(/C#N)C(C)=O)c(C)cn1
InChIInChI=1S/C17H19ClN2O3/c1-6-23-16(22)17(4,5)14-7-12(10(2)9-20-14)15(18)13(8-19)11(3)21/h7,9H,6H2,1-5H3/b15-13+
InChIKeyHHBQSMZKUPDMGR-FYWRMAATSA-N
XLogP3.29
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate (CID 155032313) is ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cc(/C(Cl)=C(/C#N)C(C)=O)c(C)cn1.
What is the InChIKey of ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate?
The InChIKey is HHBQSMZKUPDMGR-FYWRMAATSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-6-23-16(22)17(4,5)14-7-12(10(2)9-20-14)15(18)13(8-19)11(3)21/h7,9H,6H2,1-5H3/b15-13+.
What are the key properties of ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate?
ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate has a molecular weight of 334.80 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 155032313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).