(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile

C23H17N3O5 — CID 50885519

IUPAC(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
SMILESCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C1=O
InChIInChI=1S/C23H17N3O5/c1-3-8-26-22(29)16(12(2)18(11-24)23(26)30)10-14-5-7-19(31-14)13-4-6-15-17(9-13)21(28)25-20(15)27/h4-7,9-10H,3,8H2,1-2H3,(H,25,27,28)/b16-10+
InChIKeyLUZMMUNGQFEKBT-MHWRWJLKSA-N
MW415.41 g/mol
LogP2.83
Rot. Bonds4

About (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile

(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile (PubChem CID 50885519) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
PubChem CID50885519
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
SMILESCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C1=O
InChIInChI=1S/C23H17N3O5/c1-3-8-26-22(29)16(12(2)18(11-24)23(26)30)10-14-5-7-19(31-14)13-4-6-15-17(9-13)21(28)25-20(15)27/h4-7,9-10H,3,8H2,1-2H3,(H,25,27,28)/b16-10+
InChIKeyLUZMMUNGQFEKBT-MHWRWJLKSA-N
XLogP2.83
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887478
(5Z)-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 50885531
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 6115571
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112088
(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-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 50883828

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile (CID 50885519) is (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile is CCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The InChIKey is LUZMMUNGQFEKBT-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-3-8-26-22(29)16(12(2)18(11-24)23(26)30)10-14-5-7-19(31-14)13-4-6-15-17(9-13)21(28)25-20(15)27/h4-7,9-10H,3,8H2,1-2H3,(H,25,27,28)/b16-10+.
What are the key properties of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile has a molecular weight of 415.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 50885519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).