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

C28H36N2O2 — CID 25190473

IUPACethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate
SMILESCCOC(=O)C(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)C(C)C
InChIInChI=1S/C28H36N2O2/c1-5-32-28(31)25(21(2)3)19-13-8-14-20-30-22(4)29-26(23-15-9-6-10-16-23)27(30)24-17-11-7-12-18-24/h6-7,9-12,15-18,21,25H,5,8,13-14,19-20H2,1-4H3
InChIKeyALGSAAUKYXPCAA-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.92
Rot. Bonds11

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

ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate (PubChem CID 25190473) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate.

Molecular Properties

Compound Nameethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate
PubChem CID25190473
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Nameethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate
SMILESCCOC(=O)C(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)C(C)C
InChIInChI=1S/C28H36N2O2/c1-5-32-28(31)25(21(2)3)19-13-8-14-20-30-22(4)29-26(23-15-9-6-10-16-23)27(30)24-17-11-7-12-18-24/h6-7,9-12,15-18,21,25H,5,8,13-14,19-20H2,1-4H3
InChIKeyALGSAAUKYXPCAA-UHFFFAOYSA-N
XLogP6.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.92
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 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate?
The IUPAC name of ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate (CID 25190473) is ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate.
What is the SMILES notation for ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate?
The canonical SMILES for ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate is CCOC(=O)C(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)C(C)C.
What is the InChIKey of ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate?
The InChIKey is ALGSAAUKYXPCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-5-32-28(31)25(21(2)3)19-13-8-14-20-30-22(4)29-26(23-15-9-6-10-16-23)27(30)24-17-11-7-12-18-24/h6-7,9-12,15-18,21,25H,5,8,13-14,19-20H2,1-4H3.
What are the key properties of ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate?
ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate has a molecular weight of 432.61 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)-2-propan-2-ylheptanoate is sourced from PubChem (CID 25190473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).