1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C30H32N2O2 — CID 110589471

IUPAC1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C30H32N2O2/c1-6-7-8-23-10-13-26(14-11-23)32-29(33)27(24-12-9-21(4)22(5)18-24)28(30(32)34)31-25-16-19(2)15-20(3)17-25/h9-18,31H,6-8H2,1-5H3
InChIKeyNXQUGBRCYFVMET-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.66
Rot. Bonds7

About 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110589471) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110589471
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C30H32N2O2/c1-6-7-8-23-10-13-26(14-11-23)32-29(33)27(24-12-9-21(4)22(5)18-24)28(30(32)34)31-25-16-19(2)15-20(3)17-25/h9-18,31H,6-8H2,1-5H3
InChIKeyNXQUGBRCYFVMET-UHFFFAOYSA-N
XLogP6.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.66
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

1-(4-butylphenyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584373
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596681
3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589646
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589572
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110600270
1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
CID 100958944

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110589471) is 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is NXQUGBRCYFVMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-6-7-8-23-10-13-26(14-11-23)32-29(33)27(24-12-9-21(4)22(5)18-24)28(30(32)34)31-25-16-19(2)15-20(3)17-25/h9-18,31H,6-8H2,1-5H3.
What are the key properties of 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 452.60 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).