4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile

C24H23N3O3 — CID 110577687

IUPAC4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
SMILESCCCOc1ccc(C2=C(N3CCCC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-2-15-30-20-11-7-18(8-12-20)21-22(26-13-3-4-14-26)24(29)27(23(21)28)19-9-5-17(16-25)6-10-19/h5-12H,2-4,13-15H2,1H3
InChIKeyUADKIMJPLHJEKS-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.73
Rot. Bonds6

About 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile

4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile (PubChem CID 110577687) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
PubChem CID110577687
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
SMILESCCCOc1ccc(C2=C(N3CCCC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-2-15-30-20-11-7-18(8-12-20)21-22(26-13-3-4-14-26)24(29)27(23(21)28)19-9-5-17(16-25)6-10-19/h5-12H,2-4,13-15H2,1H3
InChIKeyUADKIMJPLHJEKS-UHFFFAOYSA-N
XLogP3.73
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-1-yl]benzonitrile
CID 110547979
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575
4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
CID 110551873
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577686
1-(4-propan-2-ylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577674
4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577696
4-(2,5-dioxo-3-phenyl-4-piperidin-1-ylpyrrol-1-yl)benzonitrile
CID 110561903
1-(3-fluorophenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577233
1-(3-methylphenyl)-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577543
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577363
3-morpholin-4-yl-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577483

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile (CID 110577687) is 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile is CCCOc1ccc(C2=C(N3CCCC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
The InChIKey is UADKIMJPLHJEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-15-30-20-11-7-18(8-12-20)21-22(26-13-3-4-14-26)24(29)27(23(21)28)19-9-5-17(16-25)6-10-19/h5-12H,2-4,13-15H2,1H3.
What are the key properties of 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110577687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).