tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate

C35H52N2O5Si — CID 90792305

IUPACtert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate
SMILESCCC1(CCCCCC(C(=O)OC(C)(C)C)c2ncc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1
InChIInChI=1S/C35H52N2O5Si/c1-8-35(40-20-21-41-35)19-13-9-10-16-30(33(38)42-34(2,3)4)32-36-25-31(37(32)26-39-22-23-43(5,6)7)29-18-17-27-14-11-12-15-28(27)24-29/h11-12,14-15,17-18,24-25,30H,8-10,13,16,19-23,26H2,1-7H3
InChIKeyXJMPMLKPKLGNEF-UHFFFAOYSA-N
MW608.90 g/mol
LogP8.54
Rot. Bonds15

About tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate

tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate (PubChem CID 90792305) has the molecular formula C35H52N2O5Si and a molecular weight of 608.90 g/mol. Its IUPAC name is tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate
PubChem CID90792305
Molecular FormulaC35H52N2O5Si
Molecular Weight608.90 g/mol
Exact Mass608.36
IUPAC Nametert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate
SMILESCCC1(CCCCCC(C(=O)OC(C)(C)C)c2ncc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1
InChIInChI=1S/C35H52N2O5Si/c1-8-35(40-20-21-41-35)19-13-9-10-16-30(33(38)42-34(2,3)4)32-36-25-31(37(32)26-39-22-23-43(5,6)7)29-18-17-27-14-11-12-15-28(27)24-29/h11-12,14-15,17-18,24-25,30H,8-10,13,16,19-23,26H2,1-7H3
InChIKeyXJMPMLKPKLGNEF-UHFFFAOYSA-N
XLogP8.54
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.90
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate?
The IUPAC name of tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate (CID 90792305) is tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate.
What is the SMILES notation for tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate?
The canonical SMILES for tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate is CCC1(CCCCCC(C(=O)OC(C)(C)C)c2ncc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1.
What is the InChIKey of tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate?
The InChIKey is XJMPMLKPKLGNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O5Si/c1-8-35(40-20-21-41-35)19-13-9-10-16-30(33(38)42-34(2,3)4)32-36-25-31(37(32)26-39-22-23-43(5,6)7)29-18-17-27-14-11-12-15-28(27)24-29/h11-12,14-15,17-18,24-25,30H,8-10,13,16,19-23,26H2,1-7H3.
What are the key properties of tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate?
tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate has a molecular weight of 608.90 g/mol, XLogP of 8.54, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoate is sourced from PubChem (CID 90792305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).