methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate

C30H32N2O3 — CID 13279625

IUPACmethyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate
SMILESCOC(=O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C30H32N2O3/c1-34-27(33)22-14-3-2-4-15-23-35-30-31-28(24-16-8-5-9-17-24)29(25-18-10-6-11-19-25)32(30)26-20-12-7-13-21-26/h5-13,16-21H,2-4,14-15,22-23H2,1H3
InChIKeyUIPUKNMMAHKQSR-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.10
Rot. Bonds12

About methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate

methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate (PubChem CID 13279625) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate.

Molecular Properties

Compound Namemethyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate
PubChem CID13279625
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Namemethyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate
SMILESCOC(=O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C30H32N2O3/c1-34-27(33)22-14-3-2-4-15-23-35-30-31-28(24-16-8-5-9-17-24)29(25-18-10-6-11-19-25)32(30)26-20-12-7-13-21-26/h5-13,16-21H,2-4,14-15,22-23H2,1H3
InChIKeyUIPUKNMMAHKQSR-UHFFFAOYSA-N
XLogP7.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.10
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-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
The IUPAC name of methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate (CID 13279625) is methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate.
What is the SMILES notation for methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
The canonical SMILES for methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate is COC(=O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
The InChIKey is UIPUKNMMAHKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-34-27(33)22-14-3-2-4-15-23-35-30-31-28(24-16-8-5-9-17-24)29(25-18-10-6-11-19-25)32(30)26-20-12-7-13-21-26/h5-13,16-21H,2-4,14-15,22-23H2,1H3.
What are the key properties of methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate has a molecular weight of 468.60 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate is sourced from PubChem (CID 13279625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).