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

C29H30N2O3 — CID 110588390

IUPAC3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-6-34-25-13-9-22(10-14-25)26-27(30-23-16-19(4)15-20(5)17-23)29(33)31(28(26)32)24-11-7-21(8-12-24)18(2)3/h7-18,30H,6H2,1-5H3
InChIKeyNBOLICWDPKMQRP-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.22
Rot. Bonds7

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

3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110588390) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110588390
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-6-34-25-13-9-22(10-14-25)26-27(30-23-16-19(4)15-20(5)17-23)29(33)31(28(26)32)24-11-7-21(8-12-24)18(2)3/h7-18,30H,6H2,1-5H3
InChIKeyNBOLICWDPKMQRP-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
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-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588392
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588130
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588396
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599000
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
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
3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590261

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110588390) is 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is NBOLICWDPKMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-6-34-25-13-9-22(10-14-25)26-27(30-23-16-19(4)15-20(5)17-23)29(33)31(28(26)32)24-11-7-21(8-12-24)18(2)3/h7-18,30H,6H2,1-5H3.
What are the key properties of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 454.57 g/mol, XLogP of 6.22, 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)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).