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

C23H25FN2O4 — CID 110588039

IUPAC3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(F)cc2)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C23H25FN2O4/c1-3-29-15-5-14-26-22(27)20(16-6-12-19(13-7-16)30-4-2)21(23(26)28)25-18-10-8-17(24)9-11-18/h6-13,25H,3-5,14-15H2,1-2H3
InChIKeyJXHGSFUYEGESCY-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.84
Rot. Bonds10

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

3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione (PubChem CID 110588039) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
PubChem CID110588039
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(F)cc2)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C23H25FN2O4/c1-3-29-15-5-14-26-22(27)20(16-6-12-19(13-7-16)30-4-2)21(23(26)28)25-18-10-8-17(24)9-11-18/h6-13,25H,3-5,14-15H2,1-2H3
InChIKeyJXHGSFUYEGESCY-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-ethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586574
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032
1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588023
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592570
3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586572
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110588082
3-chloro-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580816

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione (CID 110588039) is 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2ccc(F)cc2)=C(c2ccc(OCC)cc2)C1=O.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione?
The InChIKey is JXHGSFUYEGESCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-3-29-15-5-14-26-22(27)20(16-6-12-19(13-7-16)30-4-2)21(23(26)28)25-18-10-8-17(24)9-11-18/h6-13,25H,3-5,14-15H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione has a molecular weight of 412.46 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110588039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).