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

C27H25ClN2O3 — CID 110588380

IUPAC3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C27H25ClN2O3/c1-5-33-21-11-8-19(9-12-21)24-25(29-22-15-20(28)10-7-17(22)3)27(32)30(26(24)31)23-13-6-16(2)14-18(23)4/h6-15,29H,5H2,1-4H3
InChIKeyJWYIBSUZJZQEGP-UHFFFAOYSA-N
MW460.96 g/mol
LogP6.06
Rot. Bonds6

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

3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588380) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110588380
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C27H25ClN2O3/c1-5-33-21-11-8-19(9-12-21)24-25(29-22-15-20(28)10-7-17(22)3)27(32)30(26(24)31)23-13-6-16(2)14-18(23)4/h6-15,29H,5H2,1-4H3
InChIKeyJWYIBSUZJZQEGP-UHFFFAOYSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110600066
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-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593731
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110588381
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593346
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587830
1-(5-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593345
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589336
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110588380) is 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JWYIBSUZJZQEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-5-33-21-11-8-19(9-12-21)24-25(29-22-15-20(28)10-7-17(22)3)27(32)30(26(24)31)23-13-6-16(2)14-18(23)4/h6-15,29H,5H2,1-4H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 460.96 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).