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

C26H23BrN4O5 — CID 23947968

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 23947968) has the molecular formula C26H23BrN4O5 and a molecular weight of 551.40 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
• PubChem CID: 23947968
• Molecular Formula: C26H23BrN4O5
• Molecular Weight: 551.40 g/mol
• Exact Mass: 550.09
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)O)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C26H23BrN4O5/c27-21-8-3-2-7-20(21)23-26(25(33)34,16-18-6-1-4-9-22(18)30-31-28)29-24(36-23)17-10-12-19(13-11-17)35-15-5-14-32/h1-4,6-13,23,32H,5,14-16H2,(H,33,34)/t23-,26-/m1/s1
• InChIKey: ILCRLOHMHVONBS-ZEQKJWHPSA-N
• XLogP: 5.74
• TPSA: 137.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid (CID 23947968) is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)O)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is ILCRLOHMHVONBS-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H23BrN4O5/c27-21-8-3-2-7-20(21)23-26(25(33)34,16-18-6-1-4-9-22(18)30-31-28)29-24(36-23)17-10-12-19(13-11-17)35-15-5-14-32/h1-4,6-13,23,32H,5,14-16H2,(H,33,34)/t23-,26-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 551.40 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 23947968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).