2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid

C34H35FO6 — CID 10578750

About 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid

2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid (PubChem CID 10578750) has the molecular formula C34H35FO6 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid
• PubChem CID: 10578750
• Molecular Formula: C34H35FO6
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid
• SMILES: CCCc1c(OCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
• InChI: InChI=1S/C34H35FO6/c1-3-10-26-30(13-9-14-31(26)41-32-12-6-5-11-27(32)34(37)38)39-19-7-8-20-40-33-22-29(36)28(21-23(33)4-2)24-15-17-25(35)18-16-24/h5-6,9,11-18,21-22,36H,3-4,7-8,10,19-20H2,1-2H3,(H,37,38)
• InChIKey: AKOVMIAPVGZJTL-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid?

The IUPAC name of 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid (CID 10578750) is 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid.

What is the SMILES notation for 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid?

The canonical SMILES for 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid?

The InChIKey is AKOVMIAPVGZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO6/c1-3-10-26-30(13-9-14-31(26)41-32-12-6-5-11-27(32)34(37)38)39-19-7-8-20-40-33-22-29(36)28(21-23(33)4-2)24-15-17-25(35)18-16-24/h5-6,9,11-18,21-22,36H,3-4,7-8,10,19-20H2,1-2H3,(H,37,38).

What are the key properties of 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid?

2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 558.65 g/mol, XLogP of 8.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 10578750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).