3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C29H30N2O3 — CID 110590261

IUPAC3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C29H30N2O3/c1-18(2)17-34-25-11-9-22(10-12-25)26-27(30-23-14-20(4)13-21(5)15-23)29(33)31(28(26)32)24-8-6-7-19(3)16-24/h6-16,18,30H,17H2,1-5H3
InChIKeyZGUMCOJHZWDUBO-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.04
Rot. Bonds7

About 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110590261) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110590261
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C29H30N2O3/c1-18(2)17-34-25-11-9-22(10-12-25)26-27(30-23-14-20(4)13-21(5)15-23)29(33)31(28(26)32)24-8-6-7-19(3)16-24/h6-16,18,30H,17H2,1-5H3
InChIKeyZGUMCOJHZWDUBO-UHFFFAOYSA-N
XLogP6.04
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 ≤ 56.04
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-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione
CID 110590248
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600229
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597229
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588314
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593552
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599000
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588390
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588130
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593580
3-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551810

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110590261) is 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(c3cccc(C)c3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is ZGUMCOJHZWDUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-18(2)17-34-25-11-9-22(10-12-25)26-27(30-23-14-20(4)13-21(5)15-23)29(33)31(28(26)32)24-8-6-7-19(3)16-24/h6-16,18,30H,17H2,1-5H3.
What are the key properties of 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 454.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110590261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).