3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C25H20ClN3O4 — CID 110585488

IUPAC3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H20ClN3O4/c1-14-10-15(2)12-20(11-14)28-24(30)22(17-5-8-19(9-6-17)29(32)33)23(25(28)31)27-21-13-18(26)7-4-16(21)3/h4-13,27H,1-3H3
InChIKeyOUUVVSJXMICRHO-UHFFFAOYSA-N
MW461.91 g/mol
LogP5.57
Rot. Bonds5

About 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585488) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585488
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H20ClN3O4/c1-14-10-15(2)12-20(11-14)28-24(30)22(17-5-8-19(9-6-17)29(32)33)23(25(28)31)27-21-13-18(26)7-4-16(21)3/h4-13,27H,1-3H3
InChIKeyOUUVVSJXMICRHO-UHFFFAOYSA-N
XLogP5.57
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585822
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-(5-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589582
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599668
3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585677
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492
3-(5-chloro-2-methylanilino)-1-(3,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595292
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110600066
3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597249

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585488) is 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is OUUVVSJXMICRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-14-10-15(2)12-20(11-14)28-24(30)22(17-5-8-19(9-6-17)29(32)33)23(25(28)31)27-21-13-18(26)7-4-16(21)3/h4-13,27H,1-3H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 461.91 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).