ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate

C27H34N2O2 — CID 25190470

IUPACethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate
SMILESCCOC(=O)CCCCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H34N2O2/c1-3-24-28-26(22-16-10-8-11-17-22)27(23-18-12-9-13-19-23)29(24)21-15-7-5-6-14-20-25(30)31-4-2/h8-13,16-19H,3-7,14-15,20-21H2,1-2H3
InChIKeyJJALKRBICDPAOS-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.68
Rot. Bonds12

About ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate

ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate (PubChem CID 25190470) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate.

Molecular Properties

Compound Nameethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate
PubChem CID25190470
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Nameethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate
SMILESCCOC(=O)CCCCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H34N2O2/c1-3-24-28-26(22-16-10-8-11-17-22)27(23-18-12-9-13-19-23)29(24)21-15-7-5-6-14-20-25(30)31-4-2/h8-13,16-19H,3-7,14-15,20-21H2,1-2H3
InChIKeyJJALKRBICDPAOS-UHFFFAOYSA-N
XLogP6.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate?
The IUPAC name of ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate (CID 25190470) is ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate.
What is the SMILES notation for ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate?
The canonical SMILES for ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate is CCOC(=O)CCCCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate?
The InChIKey is JJALKRBICDPAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-3-24-28-26(22-16-10-8-11-17-22)27(23-18-12-9-13-19-23)29(24)21-15-7-5-6-14-20-25(30)31-4-2/h8-13,16-19H,3-7,14-15,20-21H2,1-2H3.
What are the key properties of ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate?
ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate has a molecular weight of 418.58 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate is sourced from PubChem (CID 25190470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).