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

C25H21ClFN3O3 — CID 110586763

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(F)cc3)C2=O)cc1Cl
InChIInChI=1S/C25H21ClFN3O3/c1-29(2)18-10-8-17(9-11-18)28-23-22(15-4-6-16(27)7-5-15)24(31)30(25(23)32)19-12-13-21(33-3)20(26)14-19/h4-14,28H,1-3H3
InChIKeyGRXDMJUYGZHWMD-UHFFFAOYSA-N
MW465.91 g/mol
LogP4.95
Rot. Bonds6

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

1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586763) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586763
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(F)cc3)C2=O)cc1Cl
InChIInChI=1S/C25H21ClFN3O3/c1-29(2)18-10-8-17(9-11-18)28-23-22(15-4-6-16(27)7-5-15)24(31)30(25(23)32)19-12-13-21(33-3)20(26)14-19/h4-14,28H,1-3H3
InChIKeyGRXDMJUYGZHWMD-UHFFFAOYSA-N
XLogP4.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.95
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

1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586770
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
3-[4-(dimethylamino)anilino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595070
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599755
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587530
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593381
3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586964
3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585913
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586763) is 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(F)cc3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is GRXDMJUYGZHWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c1-29(2)18-10-8-17(9-11-18)28-23-22(15-4-6-16(27)7-5-15)24(31)30(25(23)32)19-12-13-21(33-3)20(26)14-19/h4-14,28H,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 465.91 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).