2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid

C34H35FO5 — CID 10745069

About 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid

2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid (PubChem CID 10745069) has the molecular formula C34H35FO5 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid
• PubChem CID: 10745069
• Molecular Formula: C34H35FO5
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid
• SMILES: CCCc1c(Cc2ccccc2C(=O)O)cccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1CC
• InChI: InChI=1S/C34H35FO5/c1-3-9-28-25(20-26-10-5-6-12-29(26)34(37)38)11-7-13-32(28)39-18-8-19-40-33-22-31(36)30(21-23(33)4-2)24-14-16-27(35)17-15-24/h5-7,10-17,21-22,36H,3-4,8-9,18-20H2,1-2H3,(H,37,38)
• InChIKey: RNMNAOKPFGPBSK-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid?

The IUPAC name of 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid (CID 10745069) is 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid.

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

The canonical SMILES for 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid is CCCc1c(Cc2ccccc2C(=O)O)cccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1CC.

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

The InChIKey is RNMNAOKPFGPBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO5/c1-3-9-28-25(20-26-10-5-6-12-29(26)34(37)38)11-7-13-32(28)39-18-8-19-40-33-22-31(36)30(21-23(33)4-2)24-14-16-27(35)17-15-24/h5-7,10-17,21-22,36H,3-4,8-9,18-20H2,1-2H3,(H,37,38).

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

2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid has a molecular weight of 542.65 g/mol, XLogP of 7.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid is sourced from PubChem (CID 10745069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).