ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate

C25H30N2O2 — CID 25190468

IUPACethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-22-26-24(20-14-8-5-9-15-20)25(21-16-10-6-11-17-21)27(22)19-13-7-12-18-23(28)29-4-2/h5-6,8-11,14-17H,3-4,7,12-13,18-19H2,1-2H3
InChIKeyRNFWCKGWEMYILB-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.90
Rot. Bonds10

About ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate

ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate (PubChem CID 25190468) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate
PubChem CID25190468
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nameethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-22-26-24(20-14-8-5-9-15-20)25(21-16-10-6-11-17-21)27(22)19-13-7-12-18-23(28)29-4-2/h5-6,8-11,14-17H,3-4,7,12-13,18-19H2,1-2H3
InChIKeyRNFWCKGWEMYILB-UHFFFAOYSA-N
XLogP5.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.90
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 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate?
The IUPAC name of ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate (CID 25190468) is ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate is CCOC(=O)CCCCCn1c(CC)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate?
The InChIKey is RNFWCKGWEMYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-22-26-24(20-14-8-5-9-15-20)25(21-16-10-6-11-17-21)27(22)19-13-7-12-18-23(28)29-4-2/h5-6,8-11,14-17H,3-4,7,12-13,18-19H2,1-2H3.
What are the key properties of ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate?
ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate has a molecular weight of 390.53 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-ethyl-4,5-diphenylimidazol-1-yl)hexanoate is sourced from PubChem (CID 25190468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).