1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

C28H28N2O4 — CID 110588130

IUPAC1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc(OCC)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C28H28N2O4/c1-5-33-23-11-7-20(8-12-23)25-26(29-21-9-13-24(14-10-21)34-6-2)28(32)30(27(25)31)22-16-18(3)15-19(4)17-22/h7-17,29H,5-6H2,1-4H3
InChIKeyDKHOKBYHKZOEAW-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.50
Rot. Bonds8

About 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588130) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110588130
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc(OCC)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C28H28N2O4/c1-5-33-23-11-7-20(8-12-23)25-26(29-21-9-13-24(14-10-21)34-6-2)28(32)30(27(25)31)22-16-18(3)15-19(4)17-22/h7-17,29H,5-6H2,1-4H3
InChIKeyDKHOKBYHKZOEAW-UHFFFAOYSA-N
XLogP5.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588390
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
1-(3-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600258
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(4-ethoxyanilino)pyrrole-2,5-dione
CID 110599927
3-anilino-1-(3,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588205

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110588130) is 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccc(OCC)cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DKHOKBYHKZOEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-5-33-23-11-7-20(8-12-23)25-26(29-21-9-13-24(14-10-21)34-6-2)28(32)30(27(25)31)22-16-18(3)15-19(4)17-22/h7-17,29H,5-6H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 456.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).