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

C25H20FN3O4 — CID 110585320

IUPAC3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3F)C2=O)c1
InChIInChI=1S/C25H20FN3O4/c1-15-7-8-16(2)21(13-15)27-23-22(17-9-11-19(12-10-17)29(32)33)24(30)28(25(23)31)14-18-5-3-4-6-20(18)26/h3-13,27H,14H2,1-2H3
InChIKeyFMDXOHARBWUXBB-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.74
Rot. Bonds6

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

3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585320) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585320
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3F)C2=O)c1
InChIInChI=1S/C25H20FN3O4/c1-15-7-8-16(2)21(13-15)27-23-22(17-9-11-19(12-10-17)29(32)33)24(30)28(25(23)31)14-18-5-3-4-6-20(18)26/h3-13,27H,14H2,1-2H3
InChIKeyFMDXOHARBWUXBB-UHFFFAOYSA-N
XLogP4.74
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.74
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 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-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

3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593042
1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585316
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600445
3-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594709
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305
3-(2,5-dimethylanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600521
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585982
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110588682
3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585297
3-(2,5-dimethylanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586809

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585320) is 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(C)c(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3F)C2=O)c1.
What is the InChIKey of 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is FMDXOHARBWUXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-15-7-8-16(2)21(13-15)27-23-22(17-9-11-19(12-10-17)29(32)33)24(30)28(25(23)31)14-18-5-3-4-6-20(18)26/h3-13,27H,14H2,1-2H3.
What are the key properties of 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 445.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).