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

C23H15Cl2FN2O3 — CID 110599644

IUPAC3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3cccc(F)c3)C2=O)cc1Cl
InChIInChI=1S/C23H15Cl2FN2O3/c1-31-19-10-9-16(12-18(19)25)27-21-20(13-5-7-14(24)8-6-13)22(29)28(23(21)30)17-4-2-3-15(26)11-17/h2-12,27H,1H3
InChIKeyTVNMCIVYLLOOBH-UHFFFAOYSA-N
MW457.29 g/mol
LogP5.54
Rot. Bonds5

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

3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110599644) has the molecular formula C23H15Cl2FN2O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
PubChem CID110599644
Molecular FormulaC23H15Cl2FN2O3
Molecular Weight457.29 g/mol
Exact Mass456.04
IUPAC Name3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3cccc(F)c3)C2=O)cc1Cl
InChIInChI=1S/C23H15Cl2FN2O3/c1-31-19-10-9-16(12-18(19)25)27-21-20(13-5-7-14(24)8-6-13)22(29)28(23(21)30)17-4-2-3-15(26)11-17/h2-12,27H,1H3
InChIKeyTVNMCIVYLLOOBH-UHFFFAOYSA-N
XLogP5.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 55.54
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)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
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-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599639
3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587530
3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110597165
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599758
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522
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
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596723

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (CID 110599644) is 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3cccc(F)c3)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is TVNMCIVYLLOOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN2O3/c1-31-19-10-9-16(12-18(19)25)27-21-20(13-5-7-14(24)8-6-13)22(29)28(23(21)30)17-4-2-3-15(26)11-17/h2-12,27H,1H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 457.29 g/mol, XLogP of 5.54, 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)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).