3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

C24H17ClFN3O4 — CID 110585297

About 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585297) has the molecular formula C24H17ClFN3O4 and a molecular weight of 465.87 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
• PubChem CID: 110585297
• Molecular Formula: C24H17ClFN3O4
• Molecular Weight: 465.87 g/mol
• Exact Mass: 465.09
• IUPAC Name: 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
• SMILES: Cc1c(Cl)cccc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C24H17ClFN3O4/c1-14-19(25)3-2-4-20(14)27-22-21(16-7-11-18(12-8-16)29(32)33)23(30)28(24(22)31)13-15-5-9-17(26)10-6-15/h2-12,27H,13H2,1H3
• InChIKey: HRCVOZOKCRLGRV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.87
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585297) is 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?

The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1c(Cl)cccc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccc(F)cc2)C1=O.

What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?

The InChIKey is HRCVOZOKCRLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O4/c1-14-19(25)3-2-4-20(14)27-22-21(16-7-11-18(12-8-16)29(32)33)23(30)28(24(22)31)13-15-5-9-17(26)10-6-15/h2-12,27H,13H2,1H3.

What are the key properties of 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?

3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 465.87 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).