2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid

C34H35FO6 — CID 10792931

IUPAC2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1CC(C)C
InChIInChI=1S/C34H35FO6/c1-4-23-20-27(24-13-15-25(35)16-14-24)29(36)21-33(23)40-18-8-17-39-30-11-7-12-32(28(30)19-22(2)3)41-31-10-6-5-9-26(31)34(37)38/h5-7,9-16,20-22,36H,4,8,17-19H2,1-3H3,(H,37,38)
InChIKeyZXEDEODLNUWHIH-UHFFFAOYSA-N
MW558.65 g/mol
LogP8.30
Rot. Bonds13

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

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid (PubChem CID 10792931) has the molecular formula C34H35FO6 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid
PubChem CID10792931
Molecular FormulaC34H35FO6
Molecular Weight558.65 g/mol
Exact Mass558.24
IUPAC Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1CC(C)C
InChIInChI=1S/C34H35FO6/c1-4-23-20-27(24-13-15-25(35)16-14-24)29(36)21-33(23)40-18-8-17-39-30-11-7-12-32(28(30)19-22(2)3)41-31-10-6-5-9-26(31)34(37)38/h5-7,9-16,20-22,36H,4,8,17-19H2,1-3H3,(H,37,38)
InChIKeyZXEDEODLNUWHIH-UHFFFAOYSA-N
XLogP8.30
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid (CID 10792931) is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1CC(C)C.
What is the InChIKey of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid?
The InChIKey is ZXEDEODLNUWHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO6/c1-4-23-20-27(24-13-15-25(35)16-14-24)29(36)21-33(23)40-18-8-17-39-30-11-7-12-32(28(30)19-22(2)3)41-31-10-6-5-9-26(31)34(37)38/h5-7,9-16,20-22,36H,4,8,17-19H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid?
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid has a molecular weight of 558.65 g/mol, XLogP of 8.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-(2-methylpropyl)phenoxy]benzoic acid is sourced from PubChem (CID 10792931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).