3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione

C26H23FN2O3 — CID 110589456

IUPAC3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C26H23FN2O3/c1-4-32-22-12-10-21(11-13-22)29-25(30)23(18-9-8-16(2)17(3)14-18)24(26(29)31)28-20-7-5-6-19(27)15-20/h5-15,28H,4H2,1-3H3
InChIKeyLYPKQYTYBRHFKD-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.24
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (PubChem CID 110589456) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
PubChem CID110589456
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C26H23FN2O3/c1-4-32-22-12-10-21(11-13-22)29-25(30)23(18-9-8-16(2)17(3)14-18)24(26(29)31)28-20-7-5-6-19(27)15-20/h5-15,28H,4H2,1-3H3
InChIKeyLYPKQYTYBRHFKD-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110588504
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-anilino-1-(3,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588205
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550035
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588490
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595355

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (CID 110589456) is 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The InChIKey is LYPKQYTYBRHFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-4-32-22-12-10-21(11-13-22)29-25(30)23(18-9-8-16(2)17(3)14-18)24(26(29)31)28-20-7-5-6-19(27)15-20/h5-15,28H,4H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione has a molecular weight of 430.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).