3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione

C25H28FN3O4 — CID 110586578

IUPAC3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C25H28FN3O4/c1-2-14-33-21-5-3-4-20(17-21)27-23-22(18-6-8-19(26)9-7-18)24(30)29(25(23)31)11-10-28-12-15-32-16-13-28/h3-9,17,27H,2,10-16H2,1H3
InChIKeySXPUVYQCCUDWEH-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.14
Rot. Bonds9

About 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione

3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (PubChem CID 110586578) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
PubChem CID110586578
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C25H28FN3O4/c1-2-14-33-21-5-3-4-20(17-21)27-23-22(18-6-8-19(26)9-7-18)24(30)29(25(23)31)11-10-28-12-15-32-16-13-28/h3-9,17,27H,2,10-16H2,1H3
InChIKeySXPUVYQCCUDWEH-UHFFFAOYSA-N
XLogP3.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591193
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-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110599581
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110586590
3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
CID 110588825
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599596
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586609
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
3-(4-fluoroanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594910

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (CID 110586578) is 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCN3CCOCC3)C2=O)c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The InChIKey is SXPUVYQCCUDWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-2-14-33-21-5-3-4-20(17-21)27-23-22(18-6-8-19(26)9-7-18)24(30)29(25(23)31)11-10-28-12-15-32-16-13-28/h3-9,17,27H,2,10-16H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione has a molecular weight of 453.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110586578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).