(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C20H22N2O4 — CID 19109512

IUPAC(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1cc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)ccc1OCC(C)C
InChIInChI=1S/C20H22N2O4/c1-12(2)11-26-17-7-6-14(9-18(17)25-5)8-15-13(3)16(10-21)20(24)22(4)19(15)23/h6-9,12H,11H2,1-5H3/b15-8+
InChIKeyNXTDDOGPEVRIMS-OVCLIPMQSA-N
MW354.41 g/mol
LogP2.95
Rot. Bonds5

About (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109512) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109512
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1cc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)ccc1OCC(C)C
InChIInChI=1S/C20H22N2O4/c1-12(2)11-26-17-7-6-14(9-18(17)25-5)8-15-13(3)16(10-21)20(24)22(4)19(15)23/h6-9,12H,11H2,1-5H3/b15-8+
InChIKeyNXTDDOGPEVRIMS-OVCLIPMQSA-N
XLogP2.95
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.95
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-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109496
(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]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19111854
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112696
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109516
2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113511
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110503
(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109623
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112115
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110620
(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110892

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 19109512) is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is COc1cc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)ccc1OCC(C)C.
What is the InChIKey of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is NXTDDOGPEVRIMS-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12(2)11-26-17-7-6-14(9-18(17)25-5)8-15-13(3)16(10-21)20(24)22(4)19(15)23/h6-9,12H,11H2,1-5H3/b15-8+.
What are the key properties of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).