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

C28H28N2O3 — CID 110579665

IUPAC3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N(CC)c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-5-29(21-10-8-7-9-11-21)26-25(24-17-12-19(3)18-20(24)4)27(31)30(28(26)32)22-13-15-23(16-14-22)33-6-2/h7-18H,5-6H2,1-4H3
InChIKeyOOJFSYZMGCUINY-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.51
Rot. Bonds7

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

3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (PubChem CID 110579665) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
PubChem CID110579665
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N(CC)c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-5-29(21-10-8-7-9-11-21)26-25(24-17-12-19(3)18-20(24)4)27(31)30(28(26)32)22-13-15-23(16-14-22)33-6-2/h7-18H,5-6H2,1-4H3
InChIKeyOOJFSYZMGCUINY-UHFFFAOYSA-N
XLogP5.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-(N-ethylanilino)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110580280
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547969
3-(N-ethylanilino)-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567438
3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110579648
3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557687
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110579077
1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543002
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110577978
1-(3,5-dimethylphenyl)-3-(N-ethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573344
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110578118
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110579664
3-(2,4-dichlorophenyl)-4-(N-ethylanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110568670

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (CID 110579665) is 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N(CC)c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The InChIKey is OOJFSYZMGCUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-29(21-10-8-7-9-11-21)26-25(24-17-12-19(3)18-20(24)4)27(31)30(28(26)32)22-13-15-23(16-14-22)33-6-2/h7-18H,5-6H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110579665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).