3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione

C28H28N2O3 — CID 110594936

IUPAC3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H28N2O3/c1-18-14-19(2)16-24(15-18)33-13-12-30-27(31)25(22-8-6-5-7-9-22)26(28(30)32)29-23-11-10-20(3)21(4)17-23/h5-11,14-17,29H,12-13H2,1-4H3
InChIKeyHWEXIQNCRAXMJH-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.19
Rot. Bonds7

About 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione

3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110594936) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
PubChem CID110594936
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H28N2O3/c1-18-14-19(2)16-24(15-18)33-13-12-30-27(31)25(22-8-6-5-7-9-22)26(28(30)32)29-23-11-10-20(3)21(4)17-23/h5-11,14-17,29H,12-13H2,1-4H3
InChIKeyHWEXIQNCRAXMJH-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.19
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-dimethylanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594524
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854
3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591246
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592959
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582140
3-(3,5-dimethylanilino)-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110594862
3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
CID 110588825
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596486
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587922
3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584978
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110593971

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione (CID 110594936) is 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione is Cc1cc(C)cc(OCCN2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is HWEXIQNCRAXMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18-14-19(2)16-24(15-18)33-13-12-30-27(31)25(22-8-6-5-7-9-22)26(28(30)32)29-23-11-10-20(3)21(4)17-23/h5-11,14-17,29H,12-13H2,1-4H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione?
3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).