3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione

C25H21ClN2O2 — CID 110594305

IUPAC3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O2/c1-16-8-11-18(12-9-16)15-28-24(29)22(19-6-4-3-5-7-19)23(25(28)30)27-21-14-20(26)13-10-17(21)2/h3-14,27H,15H2,1-2H3
InChIKeyXEOUCYRYHZQCOJ-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.35
Rot. Bonds5

About 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110594305) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110594305
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O2/c1-16-8-11-18(12-9-16)15-28-24(29)22(19-6-4-3-5-7-19)23(25(28)30)27-21-14-20(26)13-10-17(21)2/h3-14,27H,15H2,1-2H3
InChIKeyXEOUCYRYHZQCOJ-UHFFFAOYSA-N
XLogP5.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.35
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-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600445
3-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594709
1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110596883
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594593
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110588682
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110599098
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592636
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586143
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586090
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110594305) is 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione is Cc1ccc(CN2C(=O)C(Nc3cc(Cl)ccc3C)=C(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is XEOUCYRYHZQCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-16-8-11-18(12-9-16)15-28-24(29)22(19-6-4-3-5-7-19)23(25(28)30)27-21-14-20(26)13-10-17(21)2/h3-14,27H,15H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 416.91 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).