1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H13ClFN3O4 — CID 110585646

IUPAC1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H13ClFN3O4/c23-14-3-1-6-18(11-14)26-21(28)19(13-7-9-17(10-8-13)27(30)31)20(22(26)29)25-16-5-2-4-15(24)12-16/h1-12,25H
InChIKeyAPPDJPGNUSDKOA-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.78
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585646) has the molecular formula C22H13ClFN3O4 and a molecular weight of 437.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585646
Molecular FormulaC22H13ClFN3O4
Molecular Weight437.81 g/mol
Exact Mass437.06
IUPAC Name1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H13ClFN3O4/c23-14-3-1-6-18(11-14)26-21(28)19(13-7-9-17(10-8-13)27(30)31)20(22(26)29)25-16-5-2-4-15(24)12-16/h1-12,25H
InChIKeyAPPDJPGNUSDKOA-UHFFFAOYSA-N
XLogP4.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585791
4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585739
1-(4-chlorophenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587052
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
3-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599639
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599758
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585646) is 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is APPDJPGNUSDKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O4/c23-14-3-1-6-18(11-14)26-21(28)19(13-7-9-17(10-8-13)27(30)31)20(22(26)29)25-16-5-2-4-15(24)12-16/h1-12,25H.
What are the key properties of 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 437.81 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).