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

C29H28N4O4 — CID 174239416

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

4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide (PubChem CID 174239416) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
• PubChem CID: 174239416
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: 4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
• SMILES: CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(C(N)=O)cc3)cc2)on1
• InChI: InChI=1S/C29H28N4O4/c1-20(36-27-4-2-3-17-35-27)29-31-15-16-33(29)19-25-18-26(37-32-25)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)28(30)34/h7-16,18,20,27H,2-4,17,19H2,1H3,(H2,30,34)
• InChIKey: CUJKLPAPYSOWQH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.69
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 4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide?

The IUPAC name of 4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide (CID 174239416) is 4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide.

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

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

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

The InChIKey is CUJKLPAPYSOWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20(36-27-4-2-3-17-35-27)29-31-15-16-33(29)19-25-18-26(37-32-25)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)28(30)34/h7-16,18,20,27H,2-4,17,19H2,1H3,(H2,30,34).

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

4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide has a molecular weight of 496.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 174239416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).