ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate

C28H28N2O3 — CID 13279629

IUPACethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate
SMILESCCOC(=O)CCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C28H28N2O3/c1-2-32-25(31)20-12-13-21-33-28-29-26(22-14-6-3-7-15-22)27(23-16-8-4-9-17-23)30(28)24-18-10-5-11-19-24/h3-11,14-19H,2,12-13,20-21H2,1H3
InChIKeyAIEAQDBEOIZCCK-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.32
Rot. Bonds10

About ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate

ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate (PubChem CID 13279629) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate.

Molecular Properties

Compound Nameethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate
PubChem CID13279629
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Nameethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate
SMILESCCOC(=O)CCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C28H28N2O3/c1-2-32-25(31)20-12-13-21-33-28-29-26(22-14-6-3-7-15-22)27(23-16-8-4-9-17-23)30(28)24-18-10-5-11-19-24/h3-11,14-19H,2,12-13,20-21H2,1H3
InChIKeyAIEAQDBEOIZCCK-UHFFFAOYSA-N
XLogP6.32
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.32
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 ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate?
The IUPAC name of ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate (CID 13279629) is ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate.
What is the SMILES notation for ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate?
The canonical SMILES for ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate is CCOC(=O)CCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate?
The InChIKey is AIEAQDBEOIZCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-2-32-25(31)20-12-13-21-33-28-29-26(22-14-6-3-7-15-22)27(23-16-8-4-9-17-23)30(28)24-18-10-5-11-19-24/h3-11,14-19H,2,12-13,20-21H2,1H3.
What are the key properties of ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate?
ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate has a molecular weight of 440.54 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,4,5-triphenylimidazol-2-yl)oxypentanoate is sourced from PubChem (CID 13279629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).