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

C26H32N2O2 — CID 110549357

IUPAC3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C26H32N2O2/c1-5-7-8-12-17-28-25(29)23(21-16-15-19(3)20(4)18-21)24(26(28)30)27(6-2)22-13-10-9-11-14-22/h9-11,13-16,18H,5-8,12,17H2,1-4H3
InChIKeyOZPKUSPPVGUSSI-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.49
Rot. Bonds9

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

3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione (PubChem CID 110549357) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
PubChem CID110549357
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C26H32N2O2/c1-5-7-8-12-17-28-25(29)23(21-16-15-19(3)20(4)18-21)24(26(28)30)27(6-2)22-13-10-9-11-14-22/h9-11,13-16,18H,5-8,12,17H2,1-4H3
InChIKeyOZPKUSPPVGUSSI-UHFFFAOYSA-N
XLogP5.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione (CID 110549357) is 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CC)c2ccccc2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
The InChIKey is OZPKUSPPVGUSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-5-7-8-12-17-28-25(29)23(21-16-15-19(3)20(4)18-21)24(26(28)30)27(6-2)22-13-10-9-11-14-22/h9-11,13-16,18H,5-8,12,17H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione has a molecular weight of 404.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione is sourced from PubChem (CID 110549357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).