3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione

C26H23ClN2O2 — CID 110599668

IUPAC3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C26H23ClN2O2/c1-15-11-16(2)13-22(12-15)29-25(30)23(19-6-8-20(27)9-7-19)24(26(29)31)28-21-10-5-17(3)18(4)14-21/h5-14,28H,1-4H3
InChIKeyBBBLVOBUJGMCPG-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.97
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110599668) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110599668
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C26H23ClN2O2/c1-15-11-16(2)13-22(12-15)29-25(30)23(19-6-8-20(27)9-7-19)24(26(29)31)28-21-10-5-17(3)18(4)14-21/h5-14,28H,1-4H3
InChIKeyBBBLVOBUJGMCPG-UHFFFAOYSA-N
XLogP5.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586689
3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110599660
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599669
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585488
3-(5-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589582
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110600121
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110593971
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587404

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione (CID 110599668) is 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is BBBLVOBUJGMCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-15-11-16(2)13-22(12-15)29-25(30)23(19-6-8-20(27)9-7-19)24(26(29)31)28-21-10-5-17(3)18(4)14-21/h5-14,28H,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 430.94 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).