3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione

C23H25Cl2N3O3 — CID 110598936

IUPAC3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C23H25Cl2N3O3/c1-4-31-13-5-12-28-22(29)20(18-11-6-15(24)14-19(18)25)21(23(28)30)26-16-7-9-17(10-8-16)27(2)3/h6-11,14,26H,4-5,12-13H2,1-3H3
InChIKeySEVKIXZZPONXGG-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.68
Rot. Bonds9

About 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione (PubChem CID 110598936) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
PubChem CID110598936
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C23H25Cl2N3O3/c1-4-31-13-5-12-28-22(29)20(18-11-6-15(24)14-19(18)25)21(23(28)30)26-16-7-9-17(10-8-16)27(2)3/h6-11,14,26H,4-5,12-13H2,1-3H3
InChIKeySEVKIXZZPONXGG-UHFFFAOYSA-N
XLogP4.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110598917
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
3-(2,4-dichlorophenyl)-4-(4-fluoroanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110598834
3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598890
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
3-(2,4-dichlorophenyl)-4-(3-methoxyanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110598868
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110568269
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione (CID 110598936) is 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The InChIKey is SEVKIXZZPONXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-4-31-13-5-12-28-22(29)20(18-11-6-15(24)14-19(18)25)21(23(28)30)26-16-7-9-17(10-8-16)27(2)3/h6-11,14,26H,4-5,12-13H2,1-3H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione has a molecular weight of 462.38 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110598936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).