(5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C23H28N2O4 — CID 19110472

IUPAC(5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCOc1ccc(/C=C2/C(=O)N(C(C)CC)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C23H28N2O4/c1-6-11-29-20-10-9-17(13-21(20)28-8-3)12-18-16(5)19(14-24)23(27)25(22(18)26)15(4)7-2/h9-10,12-13,15H,6-8,11H2,1-5H3/b18-12+
InChIKeyZSRTXLGUEZITPH-LDADJPATSA-N
MW396.49 g/mol
LogP4.26
Rot. Bonds8

About (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110472) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19110472
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCOc1ccc(/C=C2/C(=O)N(C(C)CC)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C23H28N2O4/c1-6-11-29-20-10-9-17(13-21(20)28-8-3)12-18-16(5)19(14-24)23(27)25(22(18)26)15(4)7-2/h9-10,12-13,15H,6-8,11H2,1-5H3/b18-12+
InChIKeyZSRTXLGUEZITPH-LDADJPATSA-N
XLogP4.26
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110620
(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-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111318
(5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110503
(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)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113096
(5E)-5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111039
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110905
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111557

Frequently Asked Questions

What is the IUPAC name of (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110472) is (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(/C=C2/C(=O)N(C(C)CC)C(=O)C(C#N)=C2C)cc1OCC.
What is the InChIKey of (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is ZSRTXLGUEZITPH-LDADJPATSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-6-11-29-20-10-9-17(13-21(20)28-8-3)12-18-16(5)19(14-24)23(27)25(22(18)26)15(4)7-2/h9-10,12-13,15H,6-8,11H2,1-5H3/b18-12+.
What are the key properties of (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-butan-2-yl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).