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

C23H16FN3O4 — CID 110585685

IUPAC3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C23H16FN3O4/c1-14-2-10-18(11-3-14)26-22(28)20(15-4-12-19(13-5-15)27(30)31)21(23(26)29)25-17-8-6-16(24)7-9-17/h2-13,25H,1H3
InChIKeyBDHLGAIQOYIVHJ-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.44
Rot. Bonds5

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

3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585685) has the molecular formula C23H16FN3O4 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585685
Molecular FormulaC23H16FN3O4
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C23H16FN3O4/c1-14-2-10-18(11-3-14)26-22(28)20(15-4-12-19(13-5-15)27(30)31)21(23(26)29)25-17-8-6-16(24)7-9-17/h2-13,25H,1H3
InChIKeyBDHLGAIQOYIVHJ-UHFFFAOYSA-N
XLogP4.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.44
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

1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
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
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
N-[4-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744
3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585554
4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585739
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585685) is 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is BDHLGAIQOYIVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4/c1-14-2-10-18(11-3-14)26-22(28)20(15-4-12-19(13-5-15)27(30)31)21(23(26)29)25-17-8-6-16(24)7-9-17/h2-13,25H,1H3.
What are the key properties of 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 417.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).