3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C25H21FN2O5 — CID 110593256

IUPAC3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cc(OC)cc(OC)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H21FN2O5/c1-31-19-10-4-15(5-11-19)22-23(27-17-12-20(32-2)14-21(13-17)33-3)25(30)28(24(22)29)18-8-6-16(26)7-9-18/h4-14,27H,1-3H3
InChIKeyNEUNDXKCNKELPQ-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.25
Rot. Bonds7

About 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593256) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110593256
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cc(OC)cc(OC)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H21FN2O5/c1-31-19-10-4-15(5-11-19)22-23(27-17-12-20(32-2)14-21(13-17)33-3)25(30)28(24(22)29)18-8-6-16(26)7-9-18/h4-14,27H,1-3H3
InChIKeyNEUNDXKCNKELPQ-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-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110587098
1-(4-ethylphenyl)-3-(4-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593398
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587403
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
3-(3,5-dimethoxyanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586789
3-(4-fluoroanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593586
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599758
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
3-(4-fluorophenyl)-4-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587392

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110593256) is 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3cc(OC)cc(OC)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is NEUNDXKCNKELPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-31-19-10-4-15(5-11-19)22-23(27-17-12-20(32-2)14-21(13-17)33-3)25(30)28(24(22)29)18-8-6-16(26)7-9-18/h4-14,27H,1-3H3.
What are the key properties of 3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)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-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).