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

C24H18FN3O4 — CID 110585483

IUPAC1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C24H18FN3O4/c1-14-11-15(2)13-20(12-14)27-23(29)21(16-3-9-19(10-4-16)28(31)32)22(24(27)30)26-18-7-5-17(25)6-8-18/h3-13,26H,1-2H3
InChIKeySCQSZOXOQCLLPM-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.75
Rot. Bonds5

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

1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585483) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585483
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C24H18FN3O4/c1-14-11-15(2)13-20(12-14)27-23(29)21(16-3-9-19(10-4-16)28(31)32)22(24(27)30)26-18-7-5-17(25)6-8-18/h3-13,26H,1-2H3
InChIKeySCQSZOXOQCLLPM-UHFFFAOYSA-N
XLogP4.75
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.75
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'}

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Related Compounds

3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492
3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110599660
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586689
3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585488
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585802

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585483) is 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is SCQSZOXOQCLLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c1-14-11-15(2)13-20(12-14)27-23(29)21(16-3-9-19(10-4-16)28(31)32)22(24(27)30)26-18-7-5-17(25)6-8-18/h3-13,26H,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 431.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).