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

C26H23ClN2O4 — CID 110599669

IUPAC3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-15-11-16(2)13-19(12-15)29-25(30)23(17-5-7-18(27)8-6-17)24(26(29)31)28-21-14-20(32-3)9-10-22(21)33-4/h5-14,28H,1-4H3
InChIKeyKKWURJDKMJETCQ-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.37
Rot. Bonds6

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

3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110599669) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110599669
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-15-11-16(2)13-19(12-15)29-25(30)23(17-5-7-18(27)8-6-17)24(26(29)31)28-21-14-20(32-3)9-10-22(21)33-4/h5-14,28H,1-4H3
InChIKeyKKWURJDKMJETCQ-UHFFFAOYSA-N
XLogP5.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.37
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

1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589585
3-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598028
3-(2,5-dimethoxyanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592520
1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587083
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588350
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589399
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595150
3-(2,5-dimethoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593456
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599668
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110589306
3-(2,5-dimethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595970
1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593552

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione (CID 110599669) is 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione is COc1ccc(OC)c(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is KKWURJDKMJETCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-15-11-16(2)13-19(12-15)29-25(30)23(17-5-7-18(27)8-6-17)24(26(29)31)28-21-14-20(32-3)9-10-22(21)33-4/h5-14,28H,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 462.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).