3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid

C31H31N3O5 — CID 175576407

About 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid

3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid (PubChem CID 175576407) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid
• PubChem CID: 175576407
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid
• SMILES: CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CCC(=O)O)cc3)cc2)on1
• InChI: InChI=1S/C31H31N3O5/c1-22(38-30-4-2-3-19-37-30)31-32-17-18-34(31)21-27-20-28(39-33-27)26-14-11-25(12-15-26)10-7-23-5-8-24(9-6-23)13-16-29(35)36/h5-6,8-9,11-12,14-15,17-18,20,22,30H,2-4,13,16,19,21H2,1H3,(H,35,36)
• InChIKey: OMJMTJQUGDZZEO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid (CID 175576407) is 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CCC(=O)O)cc3)cc2)on1.

What is the InChIKey of 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid?

The InChIKey is OMJMTJQUGDZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-22(38-30-4-2-3-19-37-30)31-32-17-18-34(31)21-27-20-28(39-33-27)26-14-11-25(12-15-26)10-7-23-5-8-24(9-6-23)13-16-29(35)36/h5-6,8-9,11-12,14-15,17-18,20,22,30H,2-4,13,16,19,21H2,1H3,(H,35,36).

What are the key properties of 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid?

3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid has a molecular weight of 525.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 175576407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).