1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

C26H23ClN2O3 — CID 110589321

IUPAC1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C26H23ClN2O3/c1-15-8-9-18(14-16(15)2)23-24(28-19-10-12-20(32-4)13-11-19)26(31)29(25(23)30)22-7-5-6-21(27)17(22)3/h5-14,28H,1-4H3
InChIKeyBZWCUOHTOIHFIC-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.67
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (PubChem CID 110589321) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
PubChem CID110589321
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C26H23ClN2O3/c1-15-8-9-18(14-16(15)2)23-24(28-19-10-12-20(32-4)13-11-19)26(31)29(25(23)30)22-7-5-6-21(27)17(22)3/h5-14,28H,1-4H3
InChIKeyBZWCUOHTOIHFIC-UHFFFAOYSA-N
XLogP5.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.67
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-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione
CID 110589323
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593886
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595103
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589337
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588520
3-anilino-1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593483
1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593342
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
3-(3,5-dimethoxyanilino)-1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593463
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589902
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (CID 110589321) is 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is BZWCUOHTOIHFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-15-8-9-18(14-16(15)2)23-24(28-19-10-12-20(32-4)13-11-19)26(31)29(25(23)30)22-7-5-6-21(27)17(22)3/h5-14,28H,1-4H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 446.93 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).