[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C27H25N3O4 — CID 23860171

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23860171) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• PubChem CID: 23860171
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• SMILES: Cc1nc(-c2ccc(C(=O)OC(C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)[nH]c1C
• InChI: InChI=1S/C27H25N3O4/c1-17-18(2)29-25(28-17)20-9-11-21(12-10-20)27(32)33-19(3)26(31)30-22-13-15-24(16-14-22)34-23-7-5-4-6-8-23/h4-16,19H,1-3H3,(H,28,29)(H,30,31)
• InChIKey: ZLXMMVIPRUGAGT-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23860171) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is Cc1nc(-c2ccc(C(=O)OC(C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)[nH]c1C.

What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The InChIKey is ZLXMMVIPRUGAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17-18(2)29-25(28-17)20-9-11-21(12-10-20)27(32)33-19(3)26(31)30-22-13-15-24(16-14-22)34-23-7-5-4-6-8-23/h4-16,19H,1-3H3,(H,28,29)(H,30,31).

What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 455.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23860171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).