[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C24H26ClN3O4 — CID 23774183

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23774183) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• PubChem CID: 23774183
• Molecular Formula: C24H26ClN3O4
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.16
• IUPAC Name: [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• SMILES: CCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1cc(C)c(Cl)cc1OC
• InChI: InChI=1S/C24H26ClN3O4/c1-6-20(23(29)28-19-11-13(2)18(25)12-21(19)31-5)32-24(30)17-9-7-16(8-10-17)22-26-14(3)15(4)27-22/h7-12,20H,6H2,1-5H3,(H,26,27)(H,28,29)
• InChIKey: DYARAIXQWVQUAA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23774183) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1cc(C)c(Cl)cc1OC.

What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The InChIKey is DYARAIXQWVQUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-6-20(23(29)28-19-11-13(2)18(25)12-21(19)31-5)32-24(30)17-9-7-16(8-10-17)22-26-14(3)15(4)27-22/h7-12,20H,6H2,1-5H3,(H,26,27)(H,28,29).

What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 455.94 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23774183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).