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

C34H35FO6 — CID 10698064

IUPAC2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C34H35FO6/c1-3-5-10-26-30(13-8-14-31(26)41-32-12-7-6-11-27(32)34(37)38)39-19-9-20-40-33-22-29(36)28(21-23(33)4-2)24-15-17-25(35)18-16-24/h6-8,11-18,21-22,36H,3-5,9-10,19-20H2,1-2H3,(H,37,38)
InChIKeyVZLISDKPNXNRGN-UHFFFAOYSA-N
MW558.65 g/mol
LogP8.44
Rot. Bonds14

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

2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (PubChem CID 10698064) has the molecular formula C34H35FO6 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
PubChem CID10698064
Molecular FormulaC34H35FO6
Molecular Weight558.65 g/mol
Exact Mass558.24
IUPAC Name2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C34H35FO6/c1-3-5-10-26-30(13-8-14-31(26)41-32-12-7-6-11-27(32)34(37)38)39-19-9-20-40-33-22-29(36)28(21-23(33)4-2)24-15-17-25(35)18-16-24/h6-8,11-18,21-22,36H,3-5,9-10,19-20H2,1-2H3,(H,37,38)
InChIKeyVZLISDKPNXNRGN-UHFFFAOYSA-N
XLogP8.44
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]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-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The IUPAC name of 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (CID 10698064) is 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.
What is the SMILES notation for 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The canonical SMILES for 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is CCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The InChIKey is VZLISDKPNXNRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO6/c1-3-5-10-26-30(13-8-14-31(26)41-32-12-7-6-11-27(32)34(37)38)39-19-9-20-40-33-22-29(36)28(21-23(33)4-2)24-15-17-25(35)18-16-24/h6-8,11-18,21-22,36H,3-5,9-10,19-20H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
2-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]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-[2-butyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is sourced from PubChem (CID 10698064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).