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

C33H33FO7S — CID 10507666

IUPAC2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C33H33FO7S/c1-3-9-25-29(11-7-13-31(25)42(38,39)32-12-6-5-10-26(32)33(36)37)40-18-8-19-41-30-21-28(35)27(20-22(30)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
InChIKeyYJKCUVNGSUFXLA-UHFFFAOYSA-N
MW592.69 g/mol
LogP7.09
Rot. Bonds13

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

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid (PubChem CID 10507666) has the molecular formula C33H33FO7S and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid
PubChem CID10507666
Molecular FormulaC33H33FO7S
Molecular Weight592.69 g/mol
Exact Mass592.19
IUPAC Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C33H33FO7S/c1-3-9-25-29(11-7-13-31(25)42(38,39)32-12-6-5-10-26(32)33(36)37)40-18-8-19-41-30-21-28(35)27(20-22(30)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
InChIKeyYJKCUVNGSUFXLA-UHFFFAOYSA-N
XLogP7.09
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid (CID 10507666) is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid is CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?
The InChIKey is YJKCUVNGSUFXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FO7S/c1-3-9-25-29(11-7-13-31(25)42(38,39)32-12-6-5-10-26(32)33(36)37)40-18-8-19-41-30-21-28(35)27(20-22(30)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid has a molecular weight of 592.69 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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]sulfonylbenzoic acid is sourced from PubChem (CID 10507666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).