(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid

C29H28N4O5 — CID 23748366

About (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid

(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 23748366) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid
• PubChem CID: 23748366
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C29H28N4O5/c30-33-31-20-23-11-4-5-12-25(23)26-29(28(35)36,17-6-10-21-8-2-1-3-9-21)32-27(38-26)22-13-15-24(16-14-22)37-19-7-18-34/h1-6,8-16,26,34H,7,17-20H2,(H,35,36)/b10-6+/t26-,29-/m1/s1
• InChIKey: XRAOEUXXRUDTNR-MVHRORDYSA-N
• XLogP: 5.70
• TPSA: 137.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.70
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)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid (CID 23748366) is (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)O.

What is the InChIKey of (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid?

The InChIKey is XRAOEUXXRUDTNR-MVHRORDYSA-N. The full InChI is InChI=1S/C29H28N4O5/c30-33-31-20-23-11-4-5-12-25(23)26-29(28(35)36,17-6-10-21-8-2-1-3-9-21)32-27(38-26)22-13-15-24(16-14-22)37-19-7-18-34/h1-6,8-16,26,34H,7,17-20H2,(H,35,36)/b10-6+/t26-,29-/m1/s1.

What are the key properties of (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid?

(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 512.57 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 23748366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).