1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

C26H24FN3O3 — CID 110587480

IUPAC1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C26H24FN3O3/c1-4-33-22-14-12-19(13-15-22)28-24-23(17-8-10-18(27)11-9-17)25(31)30(26(24)32)21-7-5-6-20(16-21)29(2)3/h5-16,28H,4H2,1-3H3
InChIKeyXNSUSNLGGMMMHK-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.69
Rot. Bonds7

About 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110587480) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110587480
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C26H24FN3O3/c1-4-33-22-14-12-19(13-15-22)28-24-23(17-8-10-18(27)11-9-17)25(31)30(26(24)32)21-7-5-6-20(16-21)29(2)3/h5-16,28H,4H2,1-3H3
InChIKeyXNSUSNLGGMMMHK-UHFFFAOYSA-N
XLogP4.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.69
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-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110588113
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
1-[3-(dimethylamino)phenyl]-3-(3-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593805
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(4-ethoxyanilino)pyrrole-2,5-dione
CID 110599927
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647
3-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333
3-anilino-1-(3-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588311
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537
1-(3-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600258

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110587480) is 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is XNSUSNLGGMMMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-4-33-22-14-12-19(13-15-22)28-24-23(17-8-10-18(27)11-9-17)25(31)30(26(24)32)21-7-5-6-20(16-21)29(2)3/h5-16,28H,4H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 445.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).