(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H23FN2O3 — CID 19109927

IUPAC(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C25H23FN2O3/c1-3-4-13-28-24(29)22(17(2)23(15-27)25(28)30)14-18-7-11-21(12-8-18)31-16-19-5-9-20(26)10-6-19/h5-12,14H,3-4,13,16H2,1-2H3/b22-14+
InChIKeyTZVJKKGIECRWIY-HYARGMPZSA-N
MW418.47 g/mol
LogP4.80
Rot. Bonds7

About (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109927) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109927
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C25H23FN2O3/c1-3-4-13-28-24(29)22(17(2)23(15-27)25(28)30)14-18-7-11-21(12-8-18)31-16-19-5-9-20(26)10-6-19/h5-12,14H,3-4,13,16H2,1-2H3/b22-14+
InChIKeyTZVJKKGIECRWIY-HYARGMPZSA-N
XLogP4.80
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110067
(5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109934
(5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111207
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110631
(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111967
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111343
(5E)-1-butyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109919
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112981
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113112
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111995
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110638
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042

Frequently Asked Questions

What is the IUPAC name of (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109927) is (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is TZVJKKGIECRWIY-HYARGMPZSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-3-4-13-28-24(29)22(17(2)23(15-27)25(28)30)14-18-7-11-21(12-8-18)31-16-19-5-9-20(26)10-6-19/h5-12,14H,3-4,13,16H2,1-2H3/b22-14+.
What are the key properties of (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 418.47 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).