3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione

C26H23ClN2O3 — CID 110588520

IUPAC3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C26H23ClN2O3/c1-15-11-12-18(13-16(15)2)23-24(28-22-10-6-9-21(27)17(22)3)26(31)29(25(23)30)19-7-5-8-20(14-19)32-4/h5-14,28H,1-4H3
InChIKeyWMGUYSJEIIKWGU-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.67
Rot. Bonds5

About 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588520) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110588520
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C26H23ClN2O3/c1-15-11-12-18(13-16(15)2)23-24(28-22-10-6-9-21(27)17(22)3)26(31)29(25(23)30)19-7-5-8-20(14-19)32-4/h5-14,28H,1-4H3
InChIKeyWMGUYSJEIIKWGU-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

3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522
3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110597292
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110589573
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589321
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595876
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598450
3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589957
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587137
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589585

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione (CID 110588520) is 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is COc1cccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WMGUYSJEIIKWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-15-11-12-18(13-16(15)2)23-24(28-22-10-6-9-21(27)17(22)3)26(31)29(25(23)30)19-7-5-8-20(14-19)32-4/h5-14,28H,1-4H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)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 3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).