3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

C29H30N2O3 — CID 110588396

IUPAC3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(C)c3C)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-6-34-24-16-12-22(13-17-24)26-27(30-25-9-7-8-19(4)20(25)5)29(33)31(28(26)32)23-14-10-21(11-15-23)18(2)3/h7-18,30H,6H2,1-5H3
InChIKeyRVSQVDURXAGVGK-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.22
Rot. Bonds7

About 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110588396) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110588396
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(C)c3C)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-6-34-24-16-12-22(13-17-24)26-27(30-25-9-7-8-19(4)20(25)5)29(33)31(28(26)32)23-14-10-21(11-15-23)18(2)3/h7-18,30H,6H2,1-5H3
InChIKeyRVSQVDURXAGVGK-UHFFFAOYSA-N
XLogP6.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.22
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

3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588294
3-(3-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588286
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588390
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588392
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593544
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588321
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143
1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600289
3-(2,3-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600200

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110588396) is 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cccc(C)c3C)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is RVSQVDURXAGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-6-34-24-16-12-22(13-17-24)26-27(30-25-9-7-8-19(4)20(25)5)29(33)31(28(26)32)23-14-10-21(11-15-23)18(2)3/h7-18,30H,6H2,1-5H3.
What are the key properties of 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 454.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).