1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione

C25H21ClN2O2 — CID 110595103

IUPAC1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccccc3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1C
InChIInChI=1S/C25H21ClN2O2/c1-15-12-13-19(14-16(15)2)27-23-22(18-8-5-4-6-9-18)24(29)28(25(23)30)21-11-7-10-20(26)17(21)3/h4-14,27H,1-3H3
InChIKeyFWZAZLNIZOXOBY-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.66
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione

1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 110595103) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
PubChem CID110595103
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccccc3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1C
InChIInChI=1S/C25H21ClN2O2/c1-15-12-13-19(14-16(15)2)27-23-22(18-8-5-4-6-9-18)24(29)28(25(23)30)21-11-7-10-20(26)17(21)3/h4-14,27H,1-3H3
InChIKeyFWZAZLNIZOXOBY-UHFFFAOYSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589321
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593886
3-(3,4-dimethylanilino)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595997
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588495
1-(3-chloro-2-methylphenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586729
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2,5-dimethylanilino)pyrrole-2,5-dione
CID 110599709
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110593971
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595876
1-(3-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586736
3-(3,4-dimethylanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594524

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione (CID 110595103) is 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione is Cc1ccc(NC2=C(c3ccccc3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is FWZAZLNIZOXOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-15-12-13-19(14-16(15)2)27-23-22(18-8-5-4-6-9-18)24(29)28(25(23)30)21-11-7-10-20(26)17(21)3/h4-14,27H,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 416.91 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110595103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).