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

C30H30F2N2O3 — CID 13279647

IUPACmethyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate
SMILESCOC(=O)CCCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C30H30F2N2O3/c1-36-27(35)12-8-3-2-4-9-21-37-30-33-28(22-13-17-24(31)18-14-22)29(23-15-19-25(32)20-16-23)34(30)26-10-6-5-7-11-26/h5-7,10-11,13-20H,2-4,8-9,12,21H2,1H3
InChIKeyMNPOYYSVIDVVSS-UHFFFAOYSA-N
MW504.58 g/mol
LogP7.38
Rot. Bonds12

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

methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate (PubChem CID 13279647) has the molecular formula C30H30F2N2O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate.

Molecular Properties

Compound Namemethyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate
PubChem CID13279647
Molecular FormulaC30H30F2N2O3
Molecular Weight504.58 g/mol
Exact Mass504.22
IUPAC Namemethyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate
SMILESCOC(=O)CCCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C30H30F2N2O3/c1-36-27(35)12-8-3-2-4-9-21-37-30-33-28(22-13-17-24(31)18-14-22)29(23-15-19-25(32)20-16-23)34(30)26-10-6-5-7-11-26/h5-7,10-11,13-20H,2-4,8-9,12,21H2,1H3
InChIKeyMNPOYYSVIDVVSS-UHFFFAOYSA-N
XLogP7.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 57.38
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-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate?
The IUPAC name of methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate (CID 13279647) is methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate.
What is the SMILES notation for methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate?
The canonical SMILES for methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate is COC(=O)CCCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate?
The InChIKey is MNPOYYSVIDVVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O3/c1-36-27(35)12-8-3-2-4-9-21-37-30-33-28(22-13-17-24(31)18-14-22)29(23-15-19-25(32)20-16-23)34(30)26-10-6-5-7-11-26/h5-7,10-11,13-20H,2-4,8-9,12,21H2,1H3.
What are the key properties of methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate?
methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate has a molecular weight of 504.58 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4,5-bis(4-fluorophenyl)-1-phenylimidazol-2-yl]oxyoctanoate is sourced from PubChem (CID 13279647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).