3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione

C22H21ClFN3O3 — CID 110599581

IUPAC3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2ccc(Cl)cc2)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C22H21ClFN3O3/c23-16-6-4-15(5-7-16)19-20(25-18-3-1-2-17(24)14-18)22(29)27(21(19)28)9-8-26-10-12-30-13-11-26/h1-7,14,25H,8-13H2
InChIKeyXJWLZZOPXXQBTO-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.00
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione (PubChem CID 110599581) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
PubChem CID110599581
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2ccc(Cl)cc2)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C22H21ClFN3O3/c23-16-6-4-15(5-7-16)19-20(25-18-3-1-2-17(24)14-18)22(29)27(21(19)28)9-8-26-10-12-30-13-11-26/h1-7,14,25H,8-13H2
InChIKeyXJWLZZOPXXQBTO-UHFFFAOYSA-N
XLogP3.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599596
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586607
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110599051
3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586578
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599598
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110586590
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544437
3-(4-fluoroanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594910
1-(4-chlorophenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587052
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110599618
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione (CID 110599581) is 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione is O=C1C(Nc2cccc(F)c2)=C(c2ccc(Cl)cc2)C(=O)N1CCN1CCOCC1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
The InChIKey is XJWLZZOPXXQBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-16-6-4-15(5-7-16)19-20(25-18-3-1-2-17(24)14-18)22(29)27(21(19)28)9-8-26-10-12-30-13-11-26/h1-7,14,25H,8-13H2.
What are the key properties of 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione has a molecular weight of 429.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).