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

C23H16FN3O5 — CID 110585508

IUPAC1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H16FN3O5/c1-32-19-12-6-16(7-13-19)25-21-20(14-2-8-18(9-3-14)27(30)31)22(28)26(23(21)29)17-10-4-15(24)5-11-17/h2-13,25H,1H3
InChIKeyKWSHBVHGKGDUEV-UHFFFAOYSA-N
MW433.40 g/mol
LogP4.14
Rot. Bonds6

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

1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585508) has the molecular formula C23H16FN3O5 and a molecular weight of 433.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585508
Molecular FormulaC23H16FN3O5
Molecular Weight433.40 g/mol
Exact Mass433.11
IUPAC Name1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H16FN3O5/c1-32-19-12-6-16(7-13-19)25-21-20(14-2-8-18(9-3-14)27(30)31)22(28)26(23(21)29)17-10-4-15(24)5-11-17/h2-13,25H,1H3
InChIKeyKWSHBVHGKGDUEV-UHFFFAOYSA-N
XLogP4.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585508) is 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is KWSHBVHGKGDUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O5/c1-32-19-12-6-16(7-13-19)25-21-20(14-2-8-18(9-3-14)27(30)31)22(28)26(23(21)29)17-10-4-15(24)5-11-17/h2-13,25H,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 433.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).