4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C23H14ClN3O2 — CID 110600112

IUPAC4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(Nc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H14ClN3O2/c24-17-10-8-16(9-11-17)20-21(26-18-4-2-1-3-5-18)23(29)27(22(20)28)19-12-6-15(14-25)7-13-19/h1-13,26H
InChIKeyWWGKQCWSBQNWKQ-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.61
Rot. Bonds4

About 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110600112) has the molecular formula C23H14ClN3O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110600112
Molecular FormulaC23H14ClN3O2
Molecular Weight399.84 g/mol
Exact Mass399.08
IUPAC Name4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(Nc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H14ClN3O2/c24-17-10-8-16(9-11-17)20-21(26-18-4-2-1-3-5-18)23(29)27(22(20)28)19-12-6-15(14-25)7-13-19/h1-13,26H
InChIKeyWWGKQCWSBQNWKQ-UHFFFAOYSA-N
XLogP4.61
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
CID 110596038
1-(4-chlorophenyl)-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595536
3-anilino-4-(4-chlorophenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599750
1-(4-chlorophenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587052
4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770
4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585739
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
3-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011
3-anilino-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110599287
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882

Frequently Asked Questions

What is the IUPAC name of 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110600112) is 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(Nc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is WWGKQCWSBQNWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O2/c24-17-10-8-16(9-11-17)20-21(26-18-4-2-1-3-5-18)23(29)27(22(20)28)19-12-6-15(14-25)7-13-19/h1-13,26H.
What are the key properties of 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 399.84 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110600112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).