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

C30H31N3O5 — CID 167451608

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

2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol (PubChem CID 167451608) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol
• PubChem CID: 167451608
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(OCCO)cc3)cc2)on1
• InChI: InChI=1S/C30H31N3O5/c1-22(37-29-4-2-3-18-36-29)30-31-15-16-33(30)21-26-20-28(38-32-26)25-11-7-23(8-12-25)5-6-24-9-13-27(14-10-24)35-19-17-34/h7-16,20,22,29,34H,2-4,17-19,21H2,1H3/t22-,29?/m0/s1
• InChIKey: VWLCUDPXJPOQBD-RBQQCVMASA-N
• XLogP: 4.96
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol (CID 167451608) is 2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol.

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

The canonical SMILES for 2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(OCCO)cc3)cc2)on1.

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

The InChIKey is VWLCUDPXJPOQBD-RBQQCVMASA-N. The full InChI is InChI=1S/C30H31N3O5/c1-22(37-29-4-2-3-18-36-29)30-31-15-16-33(30)21-26-20-28(38-32-26)25-11-7-23(8-12-25)5-6-24-9-13-27(14-10-24)35-19-17-34/h7-16,20,22,29,34H,2-4,17-19,21H2,1H3/t22-,29?/m0/s1.

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

2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol has a molecular weight of 513.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]ethanol is sourced from PubChem (CID 167451608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).