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

C27H26N2O2 — CID 110589646

IUPAC3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O2/c1-5-20-10-13-22(14-11-20)28-25-24(21-12-9-18(3)19(4)16-21)26(30)29(27(25)31)23-8-6-7-17(2)15-23/h6-16,28H,5H2,1-4H3
InChIKeyTZCOGUPFKZCGNQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.57
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione (PubChem CID 110589646) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
PubChem CID110589646
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O2/c1-5-20-10-13-22(14-11-20)28-25-24(21-12-9-18(3)19(4)16-21)26(30)29(27(25)31)23-8-6-7-17(2)15-23/h6-16,28H,5H2,1-4H3
InChIKeyTZCOGUPFKZCGNQ-UHFFFAOYSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589635
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione
CID 110589323
1-(3,4-dimethylphenyl)-3-(4-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593387
3-chloro-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 719758
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
3-(4-ethylanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592521
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
3-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110588113

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione (CID 110589646) is 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione is CCc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
The InChIKey is TZCOGUPFKZCGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-5-20-10-13-22(14-11-20)28-25-24(21-12-9-18(3)19(4)16-21)26(30)29(27(25)31)23-8-6-7-17(2)15-23/h6-16,28H,5H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione has a molecular weight of 410.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).