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

C29H39N3O5 — CID 132768790

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

4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132768790) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
• PubChem CID: 132768790
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
• SMILES: CCc1nccn1CCCOc1ccc(CN2CCOCC(O)(COc3cccc(C)c3)C2)cc1OC
• InChI: InChI=1S/C29H39N3O5/c1-4-28-30-11-13-32(28)12-6-15-36-26-10-9-24(18-27(26)34-3)19-31-14-16-35-21-29(33,20-31)22-37-25-8-5-7-23(2)17-25/h5,7-11,13,17-18,33H,4,6,12,14-16,19-22H2,1-3H3
• InChIKey: LPHCOMUHNCLMSE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.87
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-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol?

The IUPAC name of 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132768790) is 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol.

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

The canonical SMILES for 4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol is CCc1nccn1CCCOc1ccc(CN2CCOCC(O)(COc3cccc(C)c3)C2)cc1OC.

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

The InChIKey is LPHCOMUHNCLMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-28-30-11-13-32(28)12-6-15-36-26-10-9-24(18-27(26)34-3)19-31-14-16-35-21-29(33,20-31)22-37-25-8-5-7-23(2)17-25/h5,7-11,13,17-18,33H,4,6,12,14-16,19-22H2,1-3H3.

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

4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 509.65 g/mol, XLogP of 3.87, 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-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132768790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).