3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

C26H22ClFN2O2 — CID 110579784

IUPAC3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c(C)c1
InChIInChI=1S/C26H22ClFN2O2/c1-16-9-11-20(17(2)13-16)23-24(29(3)15-18-7-5-4-6-8-18)26(32)30(25(23)31)19-10-12-22(28)21(27)14-19/h4-14H,15H2,1-3H3
InChIKeyKXYAJMRVKSYIEF-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.51
Rot. Bonds5

About 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110579784) has the molecular formula C26H22ClFN2O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110579784
Molecular FormulaC26H22ClFN2O2
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC Name3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c(C)c1
InChIInChI=1S/C26H22ClFN2O2/c1-16-9-11-20(17(2)13-16)23-24(29(3)15-18-7-5-4-6-8-18)26(32)30(25(23)31)19-10-12-22(28)21(27)14-19/h4-14H,15H2,1-3H3
InChIKeyKXYAJMRVKSYIEF-UHFFFAOYSA-N
XLogP5.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110579784) is 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c(C)c1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is KXYAJMRVKSYIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O2/c1-16-9-11-20(17(2)13-16)23-24(29(3)15-18-7-5-4-6-8-18)26(32)30(25(23)31)19-10-12-22(28)21(27)14-19/h4-14H,15H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 448.93 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).