8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid

C29H29ClN2O3 — CID 13279640

IUPAC8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid
SMILESO=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O3/c30-24-17-19-25(20-18-24)32-28(23-14-8-5-9-15-23)27(22-12-6-4-7-13-22)31-29(32)35-21-11-3-1-2-10-16-26(33)34/h4-9,12-15,17-20H,1-3,10-11,16,21H2,(H,33,34)
InChIKeyWYKDJFMKUYBMCM-UHFFFAOYSA-N
MW489.02 g/mol
LogP7.66
Rot. Bonds12

About 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid

8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid (PubChem CID 13279640) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid
PubChem CID13279640
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid
SMILESO=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O3/c30-24-17-19-25(20-18-24)32-28(23-14-8-5-9-15-23)27(22-12-6-4-7-13-22)31-29(32)35-21-11-3-1-2-10-16-26(33)34/h4-9,12-15,17-20H,1-3,10-11,16,21H2,(H,33,34)
InChIKeyWYKDJFMKUYBMCM-UHFFFAOYSA-N
XLogP7.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 57.66
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-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid?
The IUPAC name of 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid (CID 13279640) is 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid.
What is the SMILES notation for 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid?
The canonical SMILES for 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid is O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid?
The InChIKey is WYKDJFMKUYBMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c30-24-17-19-25(20-18-24)32-28(23-14-8-5-9-15-23)27(22-12-6-4-7-13-22)31-29(32)35-21-11-3-1-2-10-16-26(33)34/h4-9,12-15,17-20H,1-3,10-11,16,21H2,(H,33,34).
What are the key properties of 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid?
8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid has a molecular weight of 489.02 g/mol, XLogP of 7.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid is sourced from PubChem (CID 13279640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).