2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate

C23H26N2O6 — CID 19113781

IUPAC2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate
SMILESCCCOc1ccc(/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C23H26N2O6/c1-4-10-31-19-7-5-18(6-8-19)14-20-16(2)21(15-24)23(28)25(22(20)27)9-11-29-12-13-30-17(3)26/h5-8,14H,4,9-13H2,1-3H3/b20-14+
InChIKeySHUSPZJYDOAGRS-XSFVSMFZSA-N
MW426.47 g/mol
LogP2.65
Rot. Bonds10

About 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate

2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate (PubChem CID 19113781) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate
PubChem CID19113781
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate
SMILESCCCOc1ccc(/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C23H26N2O6/c1-4-10-31-19-7-5-18(6-8-19)14-20-16(2)21(15-24)23(28)25(22(20)27)9-11-29-12-13-30-17(3)26/h5-8,14H,4,9-13H2,1-3H3/b20-14+
InChIKeySHUSPZJYDOAGRS-XSFVSMFZSA-N
XLogP2.65
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate
CID 19113717
2-[2-[(5E)-3-cyano-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113806
(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111967
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113112
3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113648
2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113769
3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113657
2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113511
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110067
(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109927
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113096
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate?
The IUPAC name of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate (CID 19113781) is 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate is CCCOc1ccc(/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate?
The InChIKey is SHUSPZJYDOAGRS-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-4-10-31-19-7-5-18(6-8-19)14-20-16(2)21(15-24)23(28)25(22(20)27)9-11-29-12-13-30-17(3)26/h5-8,14H,4,9-13H2,1-3H3/b20-14+.
What are the key properties of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate?
2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate has a molecular weight of 426.47 g/mol, XLogP of 2.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate is sourced from PubChem (CID 19113781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).