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

C23H15F2N3O5 — CID 110585779

IUPAC1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C23H15F2N3O5/c1-33-17-9-4-14(5-10-17)26-21-20(13-2-6-15(7-3-13)28(31)32)22(29)27(23(21)30)16-8-11-18(24)19(25)12-16/h2-12,26H,1H3
InChIKeyHWGNUHDVVDTDKV-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.28
Rot. Bonds6

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

1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585779) has the molecular formula C23H15F2N3O5 and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585779
Molecular FormulaC23H15F2N3O5
Molecular Weight451.39 g/mol
Exact Mass451.10
IUPAC Name1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C23H15F2N3O5/c1-33-17-9-4-14(5-10-17)26-21-20(13-2-6-15(7-3-13)28(31)32)22(29)27(23(21)30)16-8-11-18(24)19(25)12-16/h2-12,26H,1H3
InChIKeyHWGNUHDVVDTDKV-UHFFFAOYSA-N
XLogP4.28
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.28
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'}

Analyze 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-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-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585726
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585710
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 53255179

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585779) is 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is HWGNUHDVVDTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O5/c1-33-17-9-4-14(5-10-17)26-21-20(13-2-6-15(7-3-13)28(31)32)22(29)27(23(21)30)16-8-11-18(24)19(25)12-16/h2-12,26H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 451.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).