ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate

C27H26N2O3 — CID 10477559

IUPACethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O3/c1-2-31-25(30)14-9-19-32-24-17-15-23(16-18-24)29-20-28-26(21-10-5-3-6-11-21)27(29)22-12-7-4-8-13-22/h3-8,10-13,15-18,20H,2,9,14,19H2,1H3
InChIKeyGGLRARBADDSMSO-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.93
Rot. Bonds9

About ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate

ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate (PubChem CID 10477559) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate
PubChem CID10477559
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Nameethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O3/c1-2-31-25(30)14-9-19-32-24-17-15-23(16-18-24)29-20-28-26(21-10-5-3-6-11-21)27(29)22-12-7-4-8-13-22/h3-8,10-13,15-18,20H,2,9,14,19H2,1H3
InChIKeyGGLRARBADDSMSO-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-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate (CID 10477559) is ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate?
The InChIKey is GGLRARBADDSMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-2-31-25(30)14-9-19-32-24-17-15-23(16-18-24)29-20-28-26(21-10-5-3-6-11-21)27(29)22-12-7-4-8-13-22/h3-8,10-13,15-18,20H,2,9,14,19H2,1H3.
What are the key properties of ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate?
ethyl 4-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate 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-[4-(4,5-diphenylimidazol-1-yl)phenoxy]butanoate is sourced from PubChem (CID 10477559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).