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

C24H28N2O6 — CID 19113511

IUPAC2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
SMILESCOc1cc(/C=C2/C(=O)N(CCOC(C)=O)C(=O)C(C#N)=C2C)ccc1OCCC(C)C
InChIInChI=1S/C24H28N2O6/c1-15(2)8-10-32-21-7-6-18(13-22(21)30-5)12-19-16(3)20(14-25)24(29)26(23(19)28)9-11-31-17(4)27/h6-7,12-13,15H,8-11H2,1-5H3/b19-12+
InChIKeyCTGCTNLZRRFCIF-XDHOZWIPSA-N
MW440.50 g/mol
LogP3.28
Rot. Bonds9

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

2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate (PubChem CID 19113511) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate.

Molecular Properties

Compound Name2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
PubChem CID19113511
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
SMILESCOc1cc(/C=C2/C(=O)N(CCOC(C)=O)C(=O)C(C#N)=C2C)ccc1OCCC(C)C
InChIInChI=1S/C24H28N2O6/c1-15(2)8-10-32-21-7-6-18(13-22(21)30-5)12-19-16(3)20(14-25)24(29)26(23(19)28)9-11-31-17(4)27/h6-7,12-13,15H,8-11H2,1-5H3/b19-12+
InChIKeyCTGCTNLZRRFCIF-XDHOZWIPSA-N
XLogP3.28
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113657
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-[(3-methoxy-4-octoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113806
(5E)-1-[(2-chlorophenyl)methyl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113370
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-5-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110202
(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110892
(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-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109512
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112696
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112115
(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 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
The IUPAC name of 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate (CID 19113511) is 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate.
What is the SMILES notation for 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
The canonical SMILES for 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate is COc1cc(/C=C2/C(=O)N(CCOC(C)=O)C(=O)C(C#N)=C2C)ccc1OCCC(C)C.
What is the InChIKey of 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
The InChIKey is CTGCTNLZRRFCIF-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-15(2)8-10-32-21-7-6-18(13-22(21)30-5)12-19-16(3)20(14-25)24(29)26(23(19)28)9-11-31-17(4)27/h6-7,12-13,15H,8-11H2,1-5H3/b19-12+.
What are the key properties of 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate has a molecular weight of 440.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate is sourced from PubChem (CID 19113511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).