3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione

C25H22ClN3O3 — CID 110599755

IUPAC3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H22ClN3O3/c1-28(2)19-10-8-18(9-11-19)27-23-22(16-4-6-17(26)7-5-16)24(30)29(25(23)31)20-12-14-21(32-3)15-13-20/h4-15,27H,1-3H3
InChIKeyKOTXDTUOYVBSKO-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.81
Rot. Bonds6

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

3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110599755) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110599755
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H22ClN3O3/c1-28(2)19-10-8-18(9-11-19)27-23-22(16-4-6-17(26)7-5-16)24(30)29(25(23)31)20-12-14-21(32-3)15-13-20/h4-15,27H,1-3H3
InChIKeyKOTXDTUOYVBSKO-UHFFFAOYSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.81
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110600077
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
3-[4-(dimethylamino)anilino]-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593585
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599758
1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590435
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586763
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599734
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593544
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587403

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110599755) is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KOTXDTUOYVBSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-28(2)19-10-8-18(9-11-19)27-23-22(16-4-6-17(26)7-5-16)24(30)29(25(23)31)20-12-14-21(32-3)15-13-20/h4-15,27H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 447.92 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).