3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione

C26H23ClN2O4 — CID 110588182

IUPAC3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-4-33-21-11-6-17(7-12-21)23-24(28-22-15-18(27)8-5-16(22)2)26(31)29(25(23)30)19-9-13-20(32-3)14-10-19/h5-15,28H,4H2,1-3H3
InChIKeyJUDNGPIYGZWWTO-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.45
Rot. Bonds7

About 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588182) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110588182
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-4-33-21-11-6-17(7-12-21)23-24(28-22-15-18(27)8-5-16(22)2)26(31)29(25(23)30)19-9-13-20(32-3)14-10-19/h5-15,28H,4H2,1-3H3
InChIKeyJUDNGPIYGZWWTO-UHFFFAOYSA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.45
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

3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588380
1-(5-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593345
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588461
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588294
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588350
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)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110588182) is 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JUDNGPIYGZWWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-4-33-21-11-6-17(7-12-21)23-24(28-22-15-18(27)8-5-16(22)2)26(31)29(25(23)30)19-9-13-20(32-3)14-10-19/h5-15,28H,4H2,1-3H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 462.93 g/mol, XLogP of 5.45, 7 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)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).