2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid

C37H38N2O6 — CID 22666249

About 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid

2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 22666249) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
• PubChem CID: 22666249
• Molecular Formula: C37H38N2O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.27
• IUPAC Name: 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
• SMILES: CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccn[nH]3)cc2CC)cccc1Oc1ccccc1C(=O)O
• InChI: InChI=1S/C37H38N2O6/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(40)41)42-21-11-22-43-35-24-36(44-25-26-13-6-5-7-14-26)30(23-27(35)4-2)31-19-20-38-39-31/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,38,39)(H,40,41)
• InChIKey: YBJIYSPSDYZUPI-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The IUPAC name of 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid (CID 22666249) is 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid.

What is the SMILES notation for 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The canonical SMILES for 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccn[nH]3)cc2CC)cccc1Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The InChIKey is YBJIYSPSDYZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(40)41)42-21-11-22-43-35-24-36(44-25-26-13-6-5-7-14-26)30(23-27(35)4-2)31-19-20-38-39-31/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,38,39)(H,40,41).

What are the key properties of 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 606.72 g/mol, XLogP of 8.51, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 22666249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).