3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C26H23ClN2O4 — CID 110593381

IUPAC3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(OC)c(Cl)c3)C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-15-5-9-19(13-16(15)2)29-25(30)23(17-6-10-20(32-3)11-7-17)24(26(29)31)28-18-8-12-22(33-4)21(27)14-18/h5-14,28H,1-4H3
InChIKeyHUYVTZBORGFSOE-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.37
Rot. Bonds6

About 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593381) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110593381
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(OC)c(Cl)c3)C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-15-5-9-19(13-16(15)2)29-25(30)23(17-6-10-20(32-3)11-7-17)24(26(29)31)28-18-8-12-22(33-4)21(27)14-18/h5-14,28H,1-4H3
InChIKeyHUYVTZBORGFSOE-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-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522
1-(3,4-dimethylphenyl)-3-(4-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593387
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593886
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
3-(3-chloro-4-methoxyanilino)-1-(2-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593322
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110593381) is 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(OC)c(Cl)c3)C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is HUYVTZBORGFSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-15-5-9-19(13-16(15)2)29-25(30)23(17-6-10-20(32-3)11-7-17)24(26(29)31)28-18-8-12-22(33-4)21(27)14-18/h5-14,28H,1-4H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)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-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).