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

C21H20FN3O5 — CID 110585232

IUPAC3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H20FN3O5/c1-13(2)30-11-10-24-20(26)18(14-6-8-17(9-7-14)25(28)29)19(21(24)27)23-16-5-3-4-15(22)12-16/h3-9,12-13,23H,10-11H2,1-2H3
InChIKeyGYEJTSXWXLNDGR-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.35
Rot. Bonds8

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

3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110585232) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110585232
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H20FN3O5/c1-13(2)30-11-10-24-20(26)18(14-6-8-17(9-7-14)25(28)29)19(21(24)27)23-16-5-3-4-15(22)12-16/h3-9,12-13,23H,10-11H2,1-2H3
InChIKeyGYEJTSXWXLNDGR-UHFFFAOYSA-N
XLogP3.35
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.35
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'}

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Related Compounds

3-(4-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592924
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585238
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110586332
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110543913
1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585791
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110585232) is 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is CC(C)OCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is GYEJTSXWXLNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-13(2)30-11-10-24-20(26)18(14-6-8-17(9-7-14)25(28)29)19(21(24)27)23-16-5-3-4-15(22)12-16/h3-9,12-13,23H,10-11H2,1-2H3.
What are the key properties of 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 413.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).