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

C23H14ClF3N2O3 — CID 110587530

IUPAC3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1Cl
InChIInChI=1S/C23H14ClF3N2O3/c1-32-19-9-7-15(11-16(19)24)28-21-20(12-2-4-13(25)5-3-12)22(30)29(23(21)31)18-8-6-14(26)10-17(18)27/h2-11,28H,1H3
InChIKeyGZLRCOXOSBZIIA-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.16
Rot. Bonds5

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

3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110587530) has the molecular formula C23H14ClF3N2O3 and a molecular weight of 458.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110587530
Molecular FormulaC23H14ClF3N2O3
Molecular Weight458.82 g/mol
Exact Mass458.06
IUPAC Name3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1Cl
InChIInChI=1S/C23H14ClF3N2O3/c1-32-19-9-7-15(11-16(19)24)28-21-20(12-2-4-13(25)5-3-12)22(30)29(23(21)31)18-8-6-14(26)10-17(18)27/h2-11,28H,1H3
InChIKeyGZLRCOXOSBZIIA-UHFFFAOYSA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.16
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-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586964
3-(3-chloro-4-methoxyanilino)-1-(2-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593322
1-(2,4-difluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110587520
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110600125
1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586770
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586763
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110587530) is 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is GZLRCOXOSBZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O3/c1-32-19-9-7-15(11-16(19)24)28-21-20(12-2-4-13(25)5-3-12)22(30)29(23(21)31)18-8-6-14(26)10-17(18)27/h2-11,28H,1H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 458.82 g/mol, XLogP of 5.16, 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-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).