2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid

C33H32F2O6 — CID 10674441

IUPAC2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C33H32F2O6/c1-3-8-24-28(10-6-11-29(24)41-30-12-5-9-26(35)32(30)33(37)38)39-17-7-18-40-31-20-27(36)25(19-21(31)4-2)22-13-15-23(34)16-14-22/h5-6,9-16,19-20,36H,3-4,7-8,17-18H2,1-2H3,(H,37,38)
InChIKeyCLBSUXAKVNZMLQ-UHFFFAOYSA-N
MW562.61 g/mol
LogP8.19
Rot. Bonds13

About 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid (PubChem CID 10674441) has the molecular formula C33H32F2O6 and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid
PubChem CID10674441
Molecular FormulaC33H32F2O6
Molecular Weight562.61 g/mol
Exact Mass562.22
IUPAC Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C33H32F2O6/c1-3-8-24-28(10-6-11-29(24)41-30-12-5-9-26(35)32(30)33(37)38)39-17-7-18-40-31-20-27(36)25(19-21(31)4-2)22-13-15-23(34)16-14-22/h5-6,9-16,19-20,36H,3-4,7-8,17-18H2,1-2H3,(H,37,38)
InChIKeyCLBSUXAKVNZMLQ-UHFFFAOYSA-N
XLogP8.19
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 58.19
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-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid (CID 10674441) is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid is CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
The InChIKey is CLBSUXAKVNZMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2O6/c1-3-8-24-28(10-6-11-29(24)41-30-12-5-9-26(35)32(30)33(37)38)39-17-7-18-40-31-20-27(36)25(19-21(31)4-2)22-13-15-23(34)16-14-22/h5-6,9-16,19-20,36H,3-4,7-8,17-18H2,1-2H3,(H,37,38).
What are the key properties of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]-6-fluorobenzoic acid has a molecular weight of 562.61 g/mol, XLogP of 8.19, 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-propylphenoxy]-6-fluorobenzoic acid is sourced from PubChem (CID 10674441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).