3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

C25H21FN2O5 — CID 110597165

IUPAC3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H21FN2O5/c1-31-19-10-8-17(9-11-19)27-23-22(15-7-12-20(32-2)21(13-15)33-3)24(29)28(25(23)30)18-6-4-5-16(26)14-18/h4-14,27H,1-3H3
InChIKeyLLUYTLOPTKSQQW-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.25
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (PubChem CID 110597165) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
PubChem CID110597165
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H21FN2O5/c1-31-19-10-8-17(9-11-19)27-23-22(15-7-12-20(32-2)21(13-15)33-3)24(29)28(25(23)30)18-6-4-5-16(26)14-18/h4-14,27H,1-3H3
InChIKeyLLUYTLOPTKSQQW-UHFFFAOYSA-N
XLogP4.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.25
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

3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)-1-phenylpyrrole-2,5-dione
CID 110597211
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
3-(4-fluoroanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593586
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
1-[3-(dimethylamino)phenyl]-3-(3-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593805
1-(3-fluorophenyl)-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594991
3-(4-ethylanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592521
3-(2,5-dimethoxyanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592520

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (CID 110597165) is 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is LLUYTLOPTKSQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-31-19-10-8-17(9-11-19)27-23-22(15-7-12-20(32-2)21(13-15)33-3)24(29)28(25(23)30)18-6-4-5-16(26)14-18/h4-14,27H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 448.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110597165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).