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

C25H17IN2O3 — CID 50887469

IUPAC(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(I)cc2)o1
InChIInChI=1S/C25H17IN2O3/c1-16-21(13-20-11-12-23(31-20)18-7-9-19(26)10-8-18)24(29)28(25(30)22(16)14-27)15-17-5-3-2-4-6-17/h2-13H,15H2,1H3/b21-13+
InChIKeyJMILLMJJFJMJQH-FYJGNVAPSA-N
MW520.33 g/mol
LogP5.34
Rot. Bonds4

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

(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 50887469) has the molecular formula C25H17IN2O3 and a molecular weight of 520.33 g/mol. Its IUPAC name is (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID50887469
Molecular FormulaC25H17IN2O3
Molecular Weight520.33 g/mol
Exact Mass520.03
IUPAC Name(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(I)cc2)o1
InChIInChI=1S/C25H17IN2O3/c1-16-21(13-20-11-12-23(31-20)18-7-9-19(26)10-8-18)24(29)28(25(30)22(16)14-27)15-17-5-3-2-4-6-17/h2-13H,15H2,1H3/b21-13+
InChIKeyJMILLMJJFJMJQH-FYJGNVAPSA-N
XLogP5.34
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.33
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112657
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111953
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113221
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361
2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50884029
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
(5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 50888802
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113211
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19111432
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032

Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 50887469) is (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(I)cc2)o1.
What is the InChIKey of (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is JMILLMJJFJMJQH-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H17IN2O3/c1-16-21(13-20-11-12-23(31-20)18-7-9-19(26)10-8-18)24(29)28(25(30)22(16)14-27)15-17-5-3-2-4-6-17/h2-13H,15H2,1H3/b21-13+.
What are the key properties of (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 520.33 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 50887469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).