methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate

C27H25BrN4O5 — CID 23863546

About methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate

methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate (PubChem CID 23863546) has the molecular formula C27H25BrN4O5 and a molecular weight of 565.42 g/mol. Its IUPAC name is methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
• PubChem CID: 23863546
• Molecular Formula: C27H25BrN4O5
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.10
• IUPAC Name: methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C27H25BrN4O5/c1-35-26(34)27(17-19-7-2-4-9-22(19)28)24(21-8-3-5-10-23(21)31-32-29)37-25(30-27)18-11-13-20(14-12-18)36-16-6-15-33/h2-5,7-14,24,33H,6,15-17H2,1H3/t24-,27-/m1/s1
• InChIKey: NOPBNVZLHJAYAH-SHQCIBLASA-N
• XLogP: 5.82
• TPSA: 126.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate (CID 23863546) is methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-].

What is the InChIKey of methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate?

The InChIKey is NOPBNVZLHJAYAH-SHQCIBLASA-N. The full InChI is InChI=1S/C27H25BrN4O5/c1-35-26(34)27(17-19-7-2-4-9-22(19)28)24(21-8-3-5-10-23(21)31-32-29)37-25(30-27)18-11-13-20(14-12-18)36-16-6-15-33/h2-5,7-14,24,33H,6,15-17H2,1H3/t24-,27-/m1/s1.

What are the key properties of methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate?

methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate has a molecular weight of 565.42 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 23863546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).