ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate

C26H32N2O2 — CID 25190471

IUPACethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
SMILESCCOC(=O)C(C)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H32N2O2/c1-4-30-26(29)20(2)14-8-7-13-19-28-21(3)27-24(22-15-9-5-10-16-22)25(28)23-17-11-6-12-18-23/h5-6,9-12,15-18,20H,4,7-8,13-14,19H2,1-3H3
InChIKeyJIZHOPJSMAYQIB-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.29
Rot. Bonds10

About ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate

ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate (PubChem CID 25190471) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
PubChem CID25190471
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Nameethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
SMILESCCOC(=O)C(C)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H32N2O2/c1-4-30-26(29)20(2)14-8-7-13-19-28-21(3)27-24(22-15-9-5-10-16-22)25(28)23-17-11-6-12-18-23/h5-6,9-12,15-18,20H,4,7-8,13-14,19H2,1-3H3
InChIKeyJIZHOPJSMAYQIB-UHFFFAOYSA-N
XLogP6.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.29
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 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The IUPAC name of ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate (CID 25190471) is ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate.
What is the SMILES notation for ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The canonical SMILES for ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate is CCOC(=O)C(C)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The InChIKey is JIZHOPJSMAYQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-30-26(29)20(2)14-8-7-13-19-28-21(3)27-24(22-15-9-5-10-16-22)25(28)23-17-11-6-12-18-23/h5-6,9-12,15-18,20H,4,7-8,13-14,19H2,1-3H3.
What are the key properties of ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate has a molecular weight of 404.55 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate is sourced from PubChem (CID 25190471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).