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

C23H21N3O5 — CID 50885360

IUPAC(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C23H21N3O5/c1-13(2)12-25-22(27)19(15(4)20(11-24)23(25)28)10-17-7-8-21(31-17)18-9-16(26(29)30)6-5-14(18)3/h5-10,13H,12H2,1-4H3/b19-10+
InChIKeyADRJCPKQMCYRIL-VXLYETTFSA-N
MW419.44 g/mol
LogP4.41
Rot. Bonds5

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

(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 50885360) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
PubChem CID50885360
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C23H21N3O5/c1-13(2)12-25-22(27)19(15(4)20(11-24)23(25)28)10-17-7-8-21(31-17)18-9-16(26(29)30)6-5-14(18)3/h5-10,13H,12H2,1-4H3/b19-10+
InChIKeyADRJCPKQMCYRIL-VXLYETTFSA-N
XLogP4.41
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.41
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

(5Z)-1-ethyl-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885716
(5E)-1-(2-hydroxypropyl)-4-methyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50884298
(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-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50884409
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50886704
(5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111948
(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885724
ethyl 4-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19110593
1,4-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 1135088
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3677630
(5E)-5-[[5-(4-chloro-3-methylphenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 143035032

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile (CID 50885360) is (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1.
What is the InChIKey of (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is ADRJCPKQMCYRIL-VXLYETTFSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13(2)12-25-22(27)19(15(4)20(11-24)23(25)28)10-17-7-8-21(31-17)18-9-16(26(29)30)6-5-14(18)3/h5-10,13H,12H2,1-4H3/b19-10+.
What are the key properties of (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 50885360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).