4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C37H38F2O6 — CID 46888195

IUPAC4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)c1CCC(=O)O
InChIInChI=1S/C37H38F2O6/c38-31-15-11-26(12-16-31)29-23-30(27-13-17-32(39)18-14-27)25-33(24-29)44-21-4-2-1-3-7-28-8-5-9-35(34(28)19-20-37(42)43)45-22-6-10-36(40)41/h5,8-9,11-18,23-25H,1-4,6-7,10,19-22H2,(H,40,41)(H,42,43)
InChIKeySIBQNRZKNGZZPW-UHFFFAOYSA-N
MW616.70 g/mol
LogP8.74
Rot. Bonds18

About 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 46888195) has the molecular formula C37H38F2O6 and a molecular weight of 616.70 g/mol. Its IUPAC name is 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID46888195
Molecular FormulaC37H38F2O6
Molecular Weight616.70 g/mol
Exact Mass616.26
IUPAC Name4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)c1CCC(=O)O
InChIInChI=1S/C37H38F2O6/c38-31-15-11-26(12-16-31)29-23-30(27-13-17-32(39)18-14-27)25-33(24-29)44-21-4-2-1-3-7-28-8-5-9-35(34(28)19-20-37(42)43)45-22-6-10-36(40)41/h5,8-9,11-18,23-25H,1-4,6-7,10,19-22H2,(H,40,41)(H,42,43)
InChIKeySIBQNRZKNGZZPW-UHFFFAOYSA-N
XLogP8.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 46888195) is 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)c1CCC(=O)O.
What is the InChIKey of 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The InChIKey is SIBQNRZKNGZZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2O6/c38-31-15-11-26(12-16-31)29-23-30(27-13-17-32(39)18-14-27)25-33(24-29)44-21-4-2-1-3-7-28-8-5-9-35(34(28)19-20-37(42)43)45-22-6-10-36(40)41/h5,8-9,11-18,23-25H,1-4,6-7,10,19-22H2,(H,40,41)(H,42,43).
What are the key properties of 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 616.70 g/mol, XLogP of 8.74, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3,5-bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 46888195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).