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

C27H26N2O3 — CID 110588349

IUPAC3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H26N2O3/c1-5-32-23-14-9-20(10-15-23)24-25(28-21-11-8-18(3)19(4)16-21)27(31)29(26(24)30)22-12-6-17(2)7-13-22/h6-16,28H,5H2,1-4H3
InChIKeySCSZLSRGRMHLCY-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.41
Rot. Bonds6

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

3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110588349) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110588349
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H26N2O3/c1-5-32-23-14-9-20(10-15-23)24-25(28-21-11-8-18(3)19(4)16-21)27(31)29(26(24)30)22-12-6-17(2)7-13-22/h6-16,28H,5H2,1-4H3
InChIKeySCSZLSRGRMHLCY-UHFFFAOYSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.41
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-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-anilino-1-(3,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588205
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588130
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589456
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550035
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588495
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
3-(3,4-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600196

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione (CID 110588349) is 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is SCSZLSRGRMHLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-5-32-23-14-9-20(10-15-23)24-25(28-21-11-8-18(3)19(4)16-21)27(31)29(26(24)30)22-12-6-17(2)7-13-22/h6-16,28H,5H2,1-4H3.
What are the key properties of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 426.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).