3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate

C21H22N2O6 — CID 19113657

IUPAC3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
SMILESCOc1ccc(/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C21H22N2O6/c1-13-16(10-15-6-7-18(27-3)19(11-15)28-4)20(25)23(21(26)17(13)12-22)8-5-9-29-14(2)24/h6-7,10-11H,5,8-9H2,1-4H3/b16-10+
InChIKeyQSUDQWZQWXNLMM-MHWRWJLKSA-N
MW398.42 g/mol
LogP2.25
Rot. Bonds7

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

3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (PubChem CID 19113657) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.

Molecular Properties

Compound Name3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
PubChem CID19113657
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
SMILESCOc1ccc(/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C21H22N2O6/c1-13-16(10-15-6-7-18(27-3)19(11-15)28-4)20(25)23(21(26)17(13)12-22)8-5-9-29-14(2)24/h6-7,10-11H,5,8-9H2,1-4H3/b16-10+
InChIKeyQSUDQWZQWXNLMM-MHWRWJLKSA-N
XLogP2.25
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.25
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'}

Analyze 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate with MolForge

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Related Compounds

3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113648
2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113511
2-[2-[(5E)-3-cyano-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113806
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112115
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111340
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109496
(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110892
(5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111207
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111555
(5E)-5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111039
(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109623

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The IUPAC name of 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (CID 19113657) is 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.
What is the SMILES notation for 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The canonical SMILES for 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is COc1ccc(/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1OC.
What is the InChIKey of 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The InChIKey is QSUDQWZQWXNLMM-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13-16(10-15-6-7-18(27-3)19(11-15)28-4)20(25)23(21(26)17(13)12-22)8-5-9-29-14(2)24/h6-7,10-11H,5,8-9H2,1-4H3/b16-10+.
What are the key properties of 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate has a molecular weight of 398.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is sourced from PubChem (CID 19113657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).