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

C35H37FO6 — CID 10144654

IUPAC2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C35H37FO6/c1-3-11-27-31(14-10-15-32(27)42-33-13-7-6-12-28(33)35(38)39)40-20-8-5-9-21-41-34-23-30(37)29(22-24(34)4-2)25-16-18-26(36)19-17-25/h6-7,10,12-19,22-23,37H,3-5,8-9,11,20-21H2,1-2H3,(H,38,39)
InChIKeyDXJMTNBSZPLOKH-UHFFFAOYSA-N
MW572.67 g/mol
LogP8.83
Rot. Bonds15

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

2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid (PubChem CID 10144654) has the molecular formula C35H37FO6 and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid
PubChem CID10144654
Molecular FormulaC35H37FO6
Molecular Weight572.67 g/mol
Exact Mass572.26
IUPAC Name2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C35H37FO6/c1-3-11-27-31(14-10-15-32(27)42-33-13-7-6-12-28(33)35(38)39)40-20-8-5-9-21-41-34-23-30(37)29(22-24(34)4-2)25-16-18-26(36)19-17-25/h6-7,10,12-19,22-23,37H,3-5,8-9,11,20-21H2,1-2H3,(H,38,39)
InChIKeyDXJMTNBSZPLOKH-UHFFFAOYSA-N
XLogP8.83
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid?
The IUPAC name of 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid (CID 10144654) is 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid.
What is the SMILES notation for 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid?
The canonical SMILES for 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid?
The InChIKey is DXJMTNBSZPLOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FO6/c1-3-11-27-31(14-10-15-32(27)42-33-13-7-6-12-28(33)35(38)39)40-20-8-5-9-21-41-34-23-30(37)29(22-24(34)4-2)25-16-18-26(36)19-17-25/h6-7,10,12-19,22-23,37H,3-5,8-9,11,20-21H2,1-2H3,(H,38,39).
What are the key properties of 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid?
2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 572.67 g/mol, XLogP of 8.83, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 10144654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).