3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione

C18H13Cl3N2O4 — CID 1180662

IUPAC3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(OC)c1
InChIInChI=1S/C18H13Cl3N2O4/c1-26-10-4-6-13(14(8-10)27-2)22-16-15(21)17(24)23(18(16)25)9-3-5-11(19)12(20)7-9/h3-8,22H,1-2H3
InChIKeyBMGAHVYMACSPFF-UHFFFAOYSA-N
MW427.67 g/mol
LogP4.45
Rot. Bonds5

About 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione

3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione (PubChem CID 1180662) has the molecular formula C18H13Cl3N2O4 and a molecular weight of 427.67 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
PubChem CID1180662
Molecular FormulaC18H13Cl3N2O4
Molecular Weight427.67 g/mol
Exact Mass425.99
IUPAC Name3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(OC)c1
InChIInChI=1S/C18H13Cl3N2O4/c1-26-10-4-6-13(14(8-10)27-2)22-16-15(21)17(24)23(18(16)25)9-3-5-11(19)12(20)7-9/h3-8,22H,1-2H3
InChIKeyBMGAHVYMACSPFF-UHFFFAOYSA-N
XLogP4.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(2,4-dimethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 1033956
3-chloro-1-(3-chlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
CID 1185307
3-chloro-1-(3-chlorophenyl)-4-(2,5-dimethoxyanilino)pyrrole-2,5-dione
CID 1185308
3-chloro-4-(2,5-dimethoxyanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 1184789
3-chloro-4-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 1033968
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595150
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526
(5Z)-3-(3,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840878
3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione
CID 52941814
3-chloro-1-(3-chloro-4-methylphenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 1181998
3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110597292
3-chloro-4-(5-chloro-2-methoxyanilino)-1-(5-chloro-2-methoxyphenyl)pyrrole-2,5-dione
CID 1180622

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione (CID 1180662) is 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione is COc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(OC)c1.
What is the InChIKey of 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione?
The InChIKey is BMGAHVYMACSPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O4/c1-26-10-4-6-13(14(8-10)27-2)22-16-15(21)17(24)23(18(16)25)9-3-5-11(19)12(20)7-9/h3-8,22H,1-2H3.
What are the key properties of 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione?
3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione has a molecular weight of 427.67 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 1180662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).