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

C25H25N3O3 — CID 110551873

IUPAC4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
SMILESCC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H25N3O3/c1-17(2)16-31-21-11-7-19(8-12-21)22-23(27-13-3-4-14-27)25(30)28(24(22)29)20-9-5-18(15-26)6-10-20/h5-12,17H,3-4,13-14,16H2,1-2H3
InChIKeyUZRQPWYVEIEWRJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.97
Rot. Bonds6

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

4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile (PubChem CID 110551873) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
PubChem CID110551873
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
SMILESCC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H25N3O3/c1-17(2)16-31-21-11-7-19(8-12-21)22-23(27-13-3-4-14-27)25(30)28(24(22)29)20-9-5-18(15-26)6-10-20/h5-12,17H,3-4,13-14,16H2,1-2H3
InChIKeyUZRQPWYVEIEWRJ-UHFFFAOYSA-N
XLogP3.97
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.97
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
4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
CID 110577687
1-(3-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110550976
3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551664
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402
4-(2,5-dioxo-3-phenyl-4-piperidin-1-ylpyrrol-1-yl)benzonitrile
CID 110561903
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551827
3-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110557762
1-(2,4-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551860
1-(4-propan-2-ylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577674
1-(2,3-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110551744
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile (CID 110551873) is 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile is CC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
The InChIKey is UZRQPWYVEIEWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-17(2)16-31-21-11-7-19(8-12-21)22-23(27-13-3-4-14-27)25(30)28(24(22)29)20-9-5-18(15-26)6-10-20/h5-12,17H,3-4,13-14,16H2,1-2H3.
What are the key properties of 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile?
4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile has a molecular weight of 415.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylpropoxy)phenyl]-2,5-dioxo-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110551873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).