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

C23H25FN2O3 — CID 110589165

IUPAC3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C23H25FN2O3/c1-4-29-12-6-11-26-22(27)20(17-10-9-15(2)16(3)13-17)21(23(26)28)25-19-8-5-7-18(24)14-19/h5,7-10,13-14,25H,4,6,11-12H2,1-3H3
InChIKeyUWUVLPROWXGMNJ-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.06
Rot. Bonds8

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

3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (PubChem CID 110589165) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
PubChem CID110589165
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C23H25FN2O3/c1-4-29-12-6-11-26-22(27)20(17-10-9-15(2)16(3)13-17)21(23(26)28)25-19-8-5-7-18(24)14-19/h5,7-10,13-14,25H,4,6,11-12H2,1-3H3
InChIKeyUWUVLPROWXGMNJ-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588023
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110589159
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589456
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
CID 110584348
1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589956
3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110588504
3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
CID 110588825
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589142
3-(3,5-dimethylanilino)-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110594862
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (CID 110589165) is 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The InChIKey is UWUVLPROWXGMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-4-29-12-6-11-26-22(27)20(17-10-9-15(2)16(3)13-17)21(23(26)28)25-19-8-5-7-18(24)14-19/h5,7-10,13-14,25H,4,6,11-12H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione has a molecular weight of 396.46 g/mol, XLogP of 4.06, 8 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-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).