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

C27H25ClN2O2 — CID 110589323

IUPAC1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C27H25ClN2O2/c1-5-19-10-13-21(14-11-19)29-25-24(20-12-9-16(2)17(3)15-20)26(31)30(27(25)32)23-8-6-7-22(28)18(23)4/h6-15,29H,5H2,1-4H3
InChIKeyCFMDIXSWHJPAON-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.22
Rot. Bonds5

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

1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione (PubChem CID 110589323) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione
PubChem CID110589323
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1
InChIInChI=1S/C27H25ClN2O2/c1-5-19-10-13-21(14-11-19)29-25-24(20-12-9-16(2)17(3)15-20)26(31)30(27(25)32)23-8-6-7-22(28)18(23)4/h6-15,29H,5H2,1-4H3
InChIKeyCFMDIXSWHJPAON-UHFFFAOYSA-N
XLogP6.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.22
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-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586736
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589321
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595103
3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589646
1-(3-chloro-2-methylphenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586729
3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589957
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2,5-dimethylanilino)pyrrole-2,5-dione
CID 110599709
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588495
N-[4-[4-(4-ethylanilino)-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596802
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110589876
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110599799
1-(3,4-dimethylphenyl)-3-(4-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593387

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione (CID 110589323) is 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione is CCc1ccc(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-ethylanilino)pyrrole-2,5-dione?
The InChIKey is CFMDIXSWHJPAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-5-19-10-13-21(14-11-19)29-25-24(20-12-9-16(2)17(3)15-20)26(31)30(27(25)32)23-8-6-7-22(28)18(23)4/h6-15,29H,5H2,1-4H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione has a molecular weight of 444.96 g/mol, XLogP of 6.22, 5 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-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).