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

C21H19Cl3N2O3 — CID 110598897

IUPAC3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(Cl)cc3Cl)C(=O)N(CC(C)C)C2=O)cc1Cl
InChIInChI=1S/C21H19Cl3N2O3/c1-11(2)10-26-20(27)18(14-6-4-12(22)8-15(14)23)19(21(26)28)25-13-5-7-17(29-3)16(24)9-13/h4-9,11,25H,10H2,1-3H3
InChIKeyMLTWBYOOWSMTQA-UHFFFAOYSA-N
MW453.75 g/mol
LogP5.50
Rot. Bonds6

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

3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110598897) has the molecular formula C21H19Cl3N2O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110598897
Molecular FormulaC21H19Cl3N2O3
Molecular Weight453.75 g/mol
Exact Mass452.05
IUPAC Name3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(Cl)cc3Cl)C(=O)N(CC(C)C)C2=O)cc1Cl
InChIInChI=1S/C21H19Cl3N2O3/c1-11(2)10-26-20(27)18(14-6-4-12(22)8-15(14)23)19(21(26)28)25-13-5-7-17(29-3)16(24)9-13/h4-9,11,25H,10H2,1-3H3
InChIKeyMLTWBYOOWSMTQA-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 55.50
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-anilino-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598907
3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598890
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
3-anilino-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597852
3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597827
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597837
3-(2,4-dichlorophenyl)-4-(4-fluoroanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110598834
5-chloro-2-methoxy-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 1026498
3-(2,4-dichlorophenyl)-4-(2,5-dimethoxyanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110598970
3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590110
3-(2,4-dichlorophenyl)-4-(3-methoxyanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110598868

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110598897) is 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(Cl)cc3Cl)C(=O)N(CC(C)C)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is MLTWBYOOWSMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3/c1-11(2)10-26-20(27)18(14-6-4-12(22)8-15(14)23)19(21(26)28)25-13-5-7-17(29-3)16(24)9-13/h4-9,11,25H,10H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 453.75 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110598897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).