tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate

C27H29BrN4O4 — CID 166996659

About tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate

tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate (PubChem CID 166996659) has the molecular formula C27H29BrN4O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate
• PubChem CID: 166996659
• Molecular Formula: C27H29BrN4O4
• Molecular Weight: 553.46 g/mol
• Exact Mass: 552.14
• IUPAC Name: tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(OCC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)c(Br)c1
• InChI: InChI=1S/C27H29BrN4O4/c1-17-7-8-20(26-18(2)30-36-19(26)3)13-24(17)32(34-15-25(33)35-27(4,5)6)21-9-10-23(22(28)14-21)31-12-11-29-16-31/h7-14,16H,15H2,1-6H3
• InChIKey: UJGDUPHEHOUMKA-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 82.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate?

The IUPAC name of tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate (CID 166996659) is tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate.

What is the SMILES notation for tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate?

The canonical SMILES for tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate is Cc1ccc(-c2c(C)noc2C)cc1N(OCC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)c(Br)c1.

What is the InChIKey of tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate?

The InChIKey is UJGDUPHEHOUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O4/c1-17-7-8-20(26-18(2)30-36-19(26)3)13-24(17)32(34-15-25(33)35-27(4,5)6)21-9-10-23(22(28)14-21)31-12-11-29-16-31/h7-14,16H,15H2,1-6H3.

What are the key properties of tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate?

tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate has a molecular weight of 553.46 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)oxyacetate is sourced from PubChem (CID 166996659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).