(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H32N2O4 — CID 19109632

IUPAC(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-5-8-9-10-11-14-31-22-13-12-19(16-23(22)30-7-3)15-20-18(4)21(17-26)25(29)27(6-2)24(20)28/h12-13,15-16H,5-11,14H2,1-4H3/b20-15+
InChIKeySUSXGAONKJTPQQ-HMMYKYKNSA-N
MW424.54 g/mol
LogP5.05
Rot. Bonds11

About (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109632) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109632
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-5-8-9-10-11-14-31-22-13-12-19(16-23(22)30-7-3)15-20-18(4)21(17-26)25(29)27(6-2)24(20)28/h12-13,15-16H,5-11,14H2,1-4H3/b20-15+
InChIKeySUSXGAONKJTPQQ-HMMYKYKNSA-N
XLogP5.05
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-butyl-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109912
(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110615
(5E)-5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111039
(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-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111318
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110620
(5E)-1-butyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109919
(5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109934
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110077
3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113648

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109632) is (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCCOc1ccc(/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1OCC.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is SUSXGAONKJTPQQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-8-9-10-11-14-31-22-13-12-19(16-23(22)30-7-3)15-20-18(4)21(17-26)25(29)27(6-2)24(20)28/h12-13,15-16H,5-11,14H2,1-4H3/b20-15+.
What are the key properties of (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 424.54 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).