8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid

C29H28F2N2O3 — CID 13279646

IUPAC8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid
SMILESO=C(O)CCCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C29H28F2N2O3/c30-23-16-12-21(13-17-23)27-28(22-14-18-24(31)19-15-22)33(25-9-5-4-6-10-25)29(32-27)36-20-8-3-1-2-7-11-26(34)35/h4-6,9-10,12-19H,1-3,7-8,11,20H2,(H,34,35)
InChIKeyDQGUQAPNUXMJQK-UHFFFAOYSA-N
MW490.55 g/mol
LogP7.29
Rot. Bonds12

About 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid

8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid (PubChem CID 13279646) has the molecular formula C29H28F2N2O3 and a molecular weight of 490.55 g/mol. Its IUPAC name is 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid
PubChem CID13279646
Molecular FormulaC29H28F2N2O3
Molecular Weight490.55 g/mol
Exact Mass490.21
IUPAC Name8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid
SMILESO=C(O)CCCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C29H28F2N2O3/c30-23-16-12-21(13-17-23)27-28(22-14-18-24(31)19-15-22)33(25-9-5-4-6-10-25)29(32-27)36-20-8-3-1-2-7-11-26(34)35/h4-6,9-10,12-19H,1-3,7-8,11,20H2,(H,34,35)
InChIKeyDQGUQAPNUXMJQK-UHFFFAOYSA-N
XLogP7.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
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 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid?
The IUPAC name of 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid (CID 13279646) is 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid.
What is the SMILES notation for 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid?
The canonical SMILES for 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid is O=C(O)CCCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid?
The InChIKey is DQGUQAPNUXMJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O3/c30-23-16-12-21(13-17-23)27-28(22-14-18-24(31)19-15-22)33(25-9-5-4-6-10-25)29(32-27)36-20-8-3-1-2-7-11-26(34)35/h4-6,9-10,12-19H,1-3,7-8,11,20H2,(H,34,35).
What are the key properties of 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid?
8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid has a molecular weight of 490.55 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoic acid is sourced from PubChem (CID 13279646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).