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

C37H33FO6 — CID 10722175

IUPAC2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C37H33FO6/c1-2-26-23-30(27-16-18-28(38)19-17-27)32(39)24-36(26)43-21-9-20-42-33-14-8-15-35(31(33)22-25-10-4-3-5-11-25)44-34-13-7-6-12-29(34)37(40)41/h3-8,10-19,23-24,39H,2,9,20-22H2,1H3,(H,40,41)
InChIKeyLTTILCXEKABAIF-UHFFFAOYSA-N
MW592.66 g/mol
LogP8.69
Rot. Bonds13

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

2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (PubChem CID 10722175) has the molecular formula C37H33FO6 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
PubChem CID10722175
Molecular FormulaC37H33FO6
Molecular Weight592.66 g/mol
Exact Mass592.23
IUPAC Name2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C37H33FO6/c1-2-26-23-30(27-16-18-28(38)19-17-27)32(39)24-36(26)43-21-9-20-42-33-14-8-15-35(31(33)22-25-10-4-3-5-11-25)44-34-13-7-6-12-29(34)37(40)41/h3-8,10-19,23-24,39H,2,9,20-22H2,1H3,(H,40,41)
InChIKeyLTTILCXEKABAIF-UHFFFAOYSA-N
XLogP8.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 58.69
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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Related Compounds

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Cyclomorusin
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Etalocib
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CID 5281696
Isoginkgetin
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Biapigenin
CID 10414856

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The IUPAC name of 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (CID 10722175) is 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.
What is the SMILES notation for 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The canonical SMILES for 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The InChIKey is LTTILCXEKABAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FO6/c1-2-26-23-30(27-16-18-28(38)19-17-27)32(39)24-36(26)43-21-9-20-42-33-14-8-15-35(31(33)22-25-10-4-3-5-11-25)44-34-13-7-6-12-29(34)37(40)41/h3-8,10-19,23-24,39H,2,9,20-22H2,1H3,(H,40,41).
What are the key properties of 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid has a molecular weight of 592.66 g/mol, XLogP of 8.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is sourced from PubChem (CID 10722175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).