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

C26H23N3O5 — CID 110585492

IUPAC1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-4-34-22-11-7-19(8-12-22)27-24-23(18-5-9-20(10-6-18)29(32)33)25(30)28(26(24)31)21-14-16(2)13-17(3)15-21/h5-15,27H,4H2,1-3H3
InChIKeyCQMKFGQBZHMIHW-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.01
Rot. Bonds7

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

1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585492) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585492
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-4-34-22-11-7-19(8-12-22)27-24-23(18-5-9-20(10-6-18)29(32)33)25(30)28(26(24)31)21-14-16(2)13-17(3)15-21/h5-15,27H,4H2,1-3H3
InChIKeyCQMKFGQBZHMIHW-UHFFFAOYSA-N
XLogP5.01
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588130
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585660
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585532
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
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-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585492) is 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])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-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is CQMKFGQBZHMIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-4-34-22-11-7-19(8-12-22)27-24-23(18-5-9-20(10-6-18)29(32)33)25(30)28(26(24)31)21-14-16(2)13-17(3)15-21/h5-15,27H,4H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 457.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).