4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C26H21N3O3 — CID 110593771

IUPAC4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(Nc3cc(C)ccc3C)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-16-4-5-17(2)22(14-16)28-24-23(19-8-12-21(32-3)13-9-19)25(30)29(26(24)31)20-10-6-18(15-27)7-11-20/h4-14,28H,1-3H3
InChIKeyNIYROBQRYIAQOT-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.58
Rot. Bonds5

About 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110593771) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110593771
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(Nc3cc(C)ccc3C)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-16-4-5-17(2)22(14-16)28-24-23(19-8-12-21(32-3)13-9-19)25(30)29(26(24)31)20-10-6-18(15-27)7-11-20/h4-14,28H,1-3H3
InChIKeyNIYROBQRYIAQOT-UHFFFAOYSA-N
XLogP4.58
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110587434
4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770
3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593346
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110597260
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589399
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110593771) is 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is COc1ccc(C2=C(Nc3cc(C)ccc3C)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is NIYROBQRYIAQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-16-4-5-17(2)22(14-16)28-24-23(19-8-12-21(32-3)13-9-19)25(30)29(26(24)31)20-10-6-18(15-27)7-11-20/h4-14,28H,1-3H3.
What are the key properties of 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 423.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110593771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).