6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid

C27H26N2O3 — CID 13279630

IUPAC6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26N2O3/c30-24(31)19-11-4-12-20-32-27-28-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)29(27)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,30,31)
InChIKeyTUVHAQBFXQPBJV-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.23
Rot. Bonds10

About 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid

6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid (PubChem CID 13279630) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid
PubChem CID13279630
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid
SMILESO=C(O)CCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26N2O3/c30-24(31)19-11-4-12-20-32-27-28-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)29(27)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,30,31)
InChIKeyTUVHAQBFXQPBJV-UHFFFAOYSA-N
XLogP6.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.23
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 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid?
The IUPAC name of 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid (CID 13279630) is 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid?
The canonical SMILES for 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid is O=C(O)CCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid?
The InChIKey is TUVHAQBFXQPBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c30-24(31)19-11-4-12-20-32-27-28-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)29(27)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,30,31).
What are the key properties of 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid?
6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid has a molecular weight of 426.52 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoic acid is sourced from PubChem (CID 13279630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).