ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate

C29H30N2O3 — CID 13279631

IUPACethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate
SMILESCCOC(=O)CCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C29H30N2O3/c1-2-33-26(32)21-13-6-14-22-34-29-30-27(23-15-7-3-8-16-23)28(24-17-9-4-10-18-24)31(29)25-19-11-5-12-20-25/h3-5,7-12,15-20H,2,6,13-14,21-22H2,1H3
InChIKeyZZPLHDDZCSZACK-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.71
Rot. Bonds11

About ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate

ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate (PubChem CID 13279631) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate
PubChem CID13279631
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Nameethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate
SMILESCCOC(=O)CCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C29H30N2O3/c1-2-33-26(32)21-13-6-14-22-34-29-30-27(23-15-7-3-8-16-23)28(24-17-9-4-10-18-24)31(29)25-19-11-5-12-20-25/h3-5,7-12,15-20H,2,6,13-14,21-22H2,1H3
InChIKeyZZPLHDDZCSZACK-UHFFFAOYSA-N
XLogP6.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate?
The IUPAC name of ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate (CID 13279631) is ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate.
What is the SMILES notation for ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate?
The canonical SMILES for ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate is CCOC(=O)CCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate?
The InChIKey is ZZPLHDDZCSZACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-2-33-26(32)21-13-6-14-22-34-29-30-27(23-15-7-3-8-16-23)28(24-17-9-4-10-18-24)31(29)25-19-11-5-12-20-25/h3-5,7-12,15-20H,2,6,13-14,21-22H2,1H3.
What are the key properties of ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate?
ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate has a molecular weight of 454.57 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,4,5-triphenylimidazol-2-yl)oxyhexanoate is sourced from PubChem (CID 13279631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).