methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate

C30H31FN2O3 — CID 13279653

IUPACmethyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate
SMILESCOC(=O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1F
InChIInChI=1S/C30H31FN2O3/c1-35-27(34)21-11-3-2-4-14-22-36-30-32-28(23-15-7-5-8-16-23)29(24-17-9-6-10-18-24)33(30)26-20-13-12-19-25(26)31/h5-10,12-13,15-20H,2-4,11,14,21-22H2,1H3
InChIKeyZVVQRFVYBAQHOA-UHFFFAOYSA-N
MW486.59 g/mol
LogP7.24
Rot. Bonds12

About methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate

methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate (PubChem CID 13279653) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate.

Molecular Properties

Compound Namemethyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate
PubChem CID13279653
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Namemethyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate
SMILESCOC(=O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1F
InChIInChI=1S/C30H31FN2O3/c1-35-27(34)21-11-3-2-4-14-22-36-30-32-28(23-15-7-5-8-16-23)29(24-17-9-6-10-18-24)33(30)26-20-13-12-19-25(26)31/h5-10,12-13,15-20H,2-4,11,14,21-22H2,1H3
InChIKeyZVVQRFVYBAQHOA-UHFFFAOYSA-N
XLogP7.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 57.24
H-Bond Donors ≤ 50
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 methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate?
The IUPAC name of methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate (CID 13279653) is methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate.
What is the SMILES notation for methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate?
The canonical SMILES for methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate is COC(=O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1F.
What is the InChIKey of methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate?
The InChIKey is ZVVQRFVYBAQHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-35-27(34)21-11-3-2-4-14-22-36-30-32-28(23-15-7-5-8-16-23)29(24-17-9-6-10-18-24)33(30)26-20-13-12-19-25(26)31/h5-10,12-13,15-20H,2-4,11,14,21-22H2,1H3.
What are the key properties of methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate?
methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate has a molecular weight of 486.59 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[1-(2-fluorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoate is sourced from PubChem (CID 13279653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).