(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C23H21N3O5 — CID 50885724

IUPAC(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C23H21N3O5/c1-4-5-10-25-22(27)18(15(3)19(13-24)23(25)28)12-16-7-9-21(31-16)17-8-6-14(2)11-20(17)26(29)30/h6-9,11-12H,4-5,10H2,1-3H3/b18-12-
InChIKeyHXXNHNSTLZNKKD-PDGQHHTCSA-N
MW419.44 g/mol
LogP4.56
Rot. Bonds6

About (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 50885724) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID50885724
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C1=O
InChIInChI=1S/C23H21N3O5/c1-4-5-10-25-22(27)18(15(3)19(13-24)23(25)28)12-16-7-9-21(31-16)17-8-6-14(2)11-20(17)26(29)30/h6-9,11-12H,4-5,10H2,1-3H3/b18-12-
InChIKeyHXXNHNSTLZNKKD-PDGQHHTCSA-N
XLogP4.56
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111948
1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21208962
(5Z)-1-ethyl-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885716
3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 4515527
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887495
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50884409
(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885360
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885414
(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50885519
(5E)-1-(2-hydroxypropyl)-4-methyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50884298

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 50885724) is (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCCN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C1=O.
What is the InChIKey of (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is HXXNHNSTLZNKKD-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-4-5-10-25-22(27)18(15(3)19(13-24)23(25)28)12-16-7-9-21(31-16)17-8-6-14(2)11-20(17)26(29)30/h6-9,11-12H,4-5,10H2,1-3H3/b18-12-.
What are the key properties of (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 50885724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).