ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C31H43N3O5Si — CID 162009726

IUPACethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H43N3O5Si/c1-8-37-30(35)28-29(34(33-32-28)21-22-9-15-25(36-5)16-10-22)38-26-17-11-23(12-18-26)24-13-19-27(20-14-24)39-40(6,7)31(2,3)4/h9-10,13-16,19-20,23,26H,8,11-12,17-18,21H2,1-7H3
InChIKeyRVXKCMTZNROTQA-UHFFFAOYSA-N
MW565.79 g/mol
LogP7.00
Rot. Bonds10

About ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 162009726) has the molecular formula C31H43N3O5Si and a molecular weight of 565.79 g/mol. Its IUPAC name is ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID162009726
Molecular FormulaC31H43N3O5Si
Molecular Weight565.79 g/mol
Exact Mass565.30
IUPAC Nameethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H43N3O5Si/c1-8-37-30(35)28-29(34(33-32-28)21-22-9-15-25(36-5)16-10-22)38-26-17-11-23(12-18-26)24-13-19-27(20-14-24)39-40(6,7)31(2,3)4/h9-10,13-16,19-20,23,26H,8,11-12,17-18,21H2,1-7H3
InChIKeyRVXKCMTZNROTQA-UHFFFAOYSA-N
XLogP7.00
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 162009726) is ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is RVXKCMTZNROTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5Si/c1-8-37-30(35)28-29(34(33-32-28)21-22-9-15-25(36-5)16-10-22)38-26-17-11-23(12-18-26)24-13-19-27(20-14-24)39-40(6,7)31(2,3)4/h9-10,13-16,19-20,23,26H,8,11-12,17-18,21H2,1-7H3.
What are the key properties of ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 565.79 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 162009726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).