1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

C26H23FN2O3 — CID 110587370

IUPAC1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C)cc3C)C2=O)c1
InChIInChI=1S/C26H23FN2O3/c1-4-32-21-7-5-6-20(15-21)28-24-23(18-9-11-19(27)12-10-18)25(30)29(26(24)31)22-13-8-16(2)14-17(22)3/h5-15,28H,4H2,1-3H3
InChIKeyDQZAVPQKZCDMER-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.24
Rot. Bonds6

About 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110587370) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110587370
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C)cc3C)C2=O)c1
InChIInChI=1S/C26H23FN2O3/c1-4-32-21-7-5-6-20(15-21)28-24-23(18-9-11-19(27)12-10-18)25(30)29(26(24)31)22-13-8-16(2)14-17(22)3/h5-15,28H,4H2,1-3H3
InChIKeyDQZAVPQKZCDMER-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

1-(2,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587374
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
1-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588222
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593731
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110588381
1-(2,4-dimethylphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587385
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110600057
3-(3-ethoxyanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595199
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586975
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588453
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110587370) is 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C)cc3C)C2=O)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is DQZAVPQKZCDMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-4-32-21-7-5-6-20(15-21)28-24-23(18-9-11-19(27)12-10-18)25(30)29(26(24)31)22-13-8-16(2)14-17(22)3/h5-15,28H,4H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)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 1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).