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

C28H28N2O3 — CID 110589464

IUPAC3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-6-33-23-13-11-22(12-14-23)30-27(31)25(21-10-9-18(3)20(5)16-21)26(28(30)32)29-24-15-17(2)7-8-19(24)4/h7-16,29H,6H2,1-5H3
InChIKeyXRZFUDABGQLFBX-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.72
Rot. Bonds6

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

3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110589464) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110589464
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-6-33-23-13-11-22(12-14-23)30-27(31)25(21-10-9-18(3)20(5)16-21)26(28(30)32)29-24-15-17(2)7-8-19(24)4/h7-16,29H,6H2,1-5H3
InChIKeyXRZFUDABGQLFBX-UHFFFAOYSA-N
XLogP5.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.72
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-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587830
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589456
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588350
3-anilino-1-(3,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588205
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550035
3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588380
3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547
4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593771

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110589464) is 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XRZFUDABGQLFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-6-33-23-13-11-22(12-14-23)30-27(31)25(21-10-9-18(3)20(5)16-21)26(28(30)32)29-24-15-17(2)7-8-19(24)4/h7-16,29H,6H2,1-5H3.
What are the key properties of 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).