(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C24H30N2O5 — CID 19110892

IUPAC(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(/C=C2/C(=O)N(CCOC)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C24H30N2O5/c1-5-6-7-8-12-31-21-10-9-18(15-22(21)30-4)14-19-17(2)20(16-25)24(28)26(23(19)27)11-13-29-3/h9-10,14-15H,5-8,11-13H2,1-4H3/b19-14+
InChIKeyLODFBGKXNRPBGG-XMHGGMMESA-N
MW426.51 g/mol
LogP3.89
Rot. Bonds11

About (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110892) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19110892
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(/C=C2/C(=O)N(CCOC)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C24H30N2O5/c1-5-6-7-8-12-31-21-10-9-18(15-22(21)30-4)14-19-17(2)20(16-25)24(28)26(23(19)27)11-13-29-3/h9-10,14-15H,5-8,11-13H2,1-4H3/b19-14+
InChIKeyLODFBGKXNRPBGG-XMHGGMMESA-N
XLogP3.89
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
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-[(3-ethoxy-4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111039
3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113648
(5E)-1-butyl-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109912
(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109632
(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111545
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110223
(5E)-5-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110202
(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110615
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110927
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110905

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110892) is (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCOc1ccc(/C=C2/C(=O)N(CCOC)C(=O)C(C#N)=C2C)cc1OC.
What is the InChIKey of (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is LODFBGKXNRPBGG-XMHGGMMESA-N. The full InChI is InChI=1S/C24H30N2O5/c1-5-6-7-8-12-31-21-10-9-18(15-22(21)30-4)14-19-17(2)20(16-25)24(28)26(23(19)27)11-13-29-3/h9-10,14-15H,5-8,11-13H2,1-4H3/b19-14+.
What are the key properties of (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 426.51 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).