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

C27H26N2O3 — CID 13279627

IUPACethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
SMILESCCOC(=O)CCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-2-31-24(30)19-12-20-32-27-28-25(21-13-6-3-7-14-21)26(22-15-8-4-9-16-22)29(27)23-17-10-5-11-18-23/h3-11,13-18H,2,12,19-20H2,1H3
InChIKeyBQLBBMUNEPMXIP-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.93
Rot. Bonds9

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

ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate (PubChem CID 13279627) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate.

Molecular Properties

Compound Nameethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
PubChem CID13279627
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Nameethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
SMILESCCOC(=O)CCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-2-31-24(30)19-12-20-32-27-28-25(21-13-6-3-7-14-21)26(22-15-8-4-9-16-22)29(27)23-17-10-5-11-18-23/h3-11,13-18H,2,12,19-20H2,1H3
InChIKeyBQLBBMUNEPMXIP-UHFFFAOYSA-N
XLogP5.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.93
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 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
The IUPAC name of ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate (CID 13279627) is ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate.
What is the SMILES notation for ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
The canonical SMILES for ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate is CCOC(=O)CCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
The InChIKey is BQLBBMUNEPMXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-2-31-24(30)19-12-20-32-27-28-25(21-13-6-3-7-14-21)26(22-15-8-4-9-16-22)29(27)23-17-10-5-11-18-23/h3-11,13-18H,2,12,19-20H2,1H3.
What are the key properties of ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate has a molecular weight of 426.52 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate is sourced from PubChem (CID 13279627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).