4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

C31H43N3O5 — CID 132769253

About 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132769253) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
• PubChem CID: 132769253
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
• SMILES: CCc1nccn1CCCOc1ccc(CN2CCOCC(O)(COc3cc(C)cc(C)c3C)C2)cc1OC
• InChI: InChI=1S/C31H43N3O5/c1-6-30-32-10-12-34(30)11-7-14-38-27-9-8-26(18-29(27)36-5)19-33-13-15-37-21-31(35,20-33)22-39-28-17-23(2)16-24(3)25(28)4/h8-10,12,16-18,35H,6-7,11,13-15,19-22H2,1-5H3
• InChIKey: PGNACFSQACTIGP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?

The IUPAC name of 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132769253) is 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is CCc1nccn1CCCOc1ccc(CN2CCOCC(O)(COc3cc(C)cc(C)c3C)C2)cc1OC.

What is the InChIKey of 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?

The InChIKey is PGNACFSQACTIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-6-30-32-10-12-34(30)11-7-14-38-27-9-8-26(18-29(27)36-5)19-33-13-15-37-21-31(35,20-33)22-39-28-17-23(2)16-24(3)25(28)4/h8-10,12,16-18,35H,6-7,11,13-15,19-22H2,1-5H3.

What are the key properties of 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?

4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 537.70 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132769253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).