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

C20H18FN3O4 — CID 110585337

IUPAC3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H18FN3O4/c1-12(2)11-23-19(25)17(13-6-8-16(9-7-13)24(27)28)18(20(23)26)22-15-5-3-4-14(21)10-15/h3-10,12,22H,11H2,1-2H3
InChIKeyIYQOJTZFVOUIOZ-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.58
Rot. Bonds6

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

3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585337) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585337
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H18FN3O4/c1-12(2)11-23-19(25)17(13-6-8-16(9-7-13)24(27)28)18(20(23)26)22-15-5-3-4-14(21)10-15/h3-10,12,22H,11H2,1-2H3
InChIKeyIYQOJTZFVOUIOZ-UHFFFAOYSA-N
XLogP3.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.58
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-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585232
N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596519
1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585791
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110586482
1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585646
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585739
3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585142
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(4-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110586633

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585337) is 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CC(C)CN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is IYQOJTZFVOUIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-12(2)11-23-19(25)17(13-6-8-16(9-7-13)24(27)28)18(20(23)26)22-15-5-3-4-14(21)10-15/h3-10,12,22H,11H2,1-2H3.
What are the key properties of 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 383.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).