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

C26H23ClN2O3 — CID 110588495

IUPAC1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H23ClN2O3/c1-4-32-20-13-10-18(11-14-20)23-24(28-19-12-9-16(2)17(3)15-19)26(31)29(25(23)30)22-8-6-5-7-21(22)27/h5-15,28H,4H2,1-3H3
InChIKeyFDRMOAPRXRICEF-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.75
Rot. Bonds6

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

1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588495) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110588495
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H23ClN2O3/c1-4-32-20-13-10-18(11-14-20)23-24(28-19-12-9-16(2)17(3)15-19)26(31)29(25(23)30)22-8-6-5-7-21(22)27/h5-15,28H,4H2,1-3H3
InChIKeyFDRMOAPRXRICEF-UHFFFAOYSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.75
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

1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593886
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588490
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-anilino-4-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110588436
3-anilino-1-(3,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588205
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595103
1-(5-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593345
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589337
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110588162
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110588495) is 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(c3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is FDRMOAPRXRICEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-4-32-20-13-10-18(11-14-20)23-24(28-19-12-9-16(2)17(3)15-19)26(31)29(25(23)30)22-8-6-5-7-21(22)27/h5-15,28H,4H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 446.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).