3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C25H20ClFN2O3 — CID 110586964

IUPAC3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1Cl
InChIInChI=1S/C25H20ClFN2O3/c1-14-4-5-15(2)20(12-14)29-24(30)22(16-6-8-17(27)9-7-16)23(25(29)31)28-18-10-11-21(32-3)19(26)13-18/h4-13,28H,1-3H3
InChIKeyGKPXWTAAYFYHSQ-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.50
Rot. Bonds5

About 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586964) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586964
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1Cl
InChIInChI=1S/C25H20ClFN2O3/c1-14-4-5-15(2)20(12-14)29-24(30)22(16-6-8-17(27)9-7-16)23(25(29)31)28-18-10-11-21(32-3)19(26)13-18/h4-13,28H,1-3H3
InChIKeyGKPXWTAAYFYHSQ-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
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-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587530
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110587353
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110600125
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(3-chloro-4-methoxyanilino)-1-(2-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593322
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593381
1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587141
1-(2,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587374
3-(2,5-dimethoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593456
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586770

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586964) is 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is GKPXWTAAYFYHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-14-4-5-15(2)20(12-14)29-24(30)22(16-6-8-17(27)9-7-16)23(25(29)31)28-18-10-11-21(32-3)19(26)13-18/h4-13,28H,1-3H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 450.90 g/mol, XLogP of 5.50, 5 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)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).