4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid

C29H26N2O6 — CID 67922338

About 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid

4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid (PubChem CID 67922338) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid
• PubChem CID: 67922338
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid
• SMILES: CCOCCc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc2oc(C(=O)O)nc12
• InChI: InChI=1S/C29H26N2O6/c1-2-34-13-12-21-14-19(15-26-27(21)31-28(37-26)29(32)33)17-35-23-7-5-8-24(16-23)36-18-22-11-10-20-6-3-4-9-25(20)30-22/h3-11,14-16H,2,12-13,17-18H2,1H3,(H,32,33)
• InChIKey: PQTUHOQWPYOKHC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid?

The IUPAC name of 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid (CID 67922338) is 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid.

What is the SMILES notation for 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid?

The canonical SMILES for 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid is CCOCCc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc2oc(C(=O)O)nc12.

What is the InChIKey of 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid?

The InChIKey is PQTUHOQWPYOKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-2-34-13-12-21-14-19(15-26-27(21)31-28(37-26)29(32)33)17-35-23-7-5-8-24(16-23)36-18-22-11-10-20-6-3-4-9-25(20)30-22/h3-11,14-16H,2,12-13,17-18H2,1H3,(H,32,33).

What are the key properties of 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid?

4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid has a molecular weight of 498.54 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 67922338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).