4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate

C23H34N2O6Si — CID 146167237

IUPAC4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
SMILESC=C(CCOCc1ccccc1)CCC(O[Si](C)(C)C)(C(=O)OC)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C23H34N2O6Si/c1-7-30-21(26)20(25-24)23(22(27)28-3,31-32(4,5)6)15-13-18(2)14-16-29-17-19-11-9-8-10-12-19/h8-12H,2,7,13-17H2,1,3-6H3
InChIKeySQIQVRDRWWBLBM-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.93
Rot. Bonds14

About 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate

4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate (PubChem CID 146167237) has the molecular formula C23H34N2O6Si and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
PubChem CID146167237
Molecular FormulaC23H34N2O6Si
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
SMILESC=C(CCOCc1ccccc1)CCC(O[Si](C)(C)C)(C(=O)OC)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C23H34N2O6Si/c1-7-30-21(26)20(25-24)23(22(27)28-3,31-32(4,5)6)15-13-18(2)14-16-29-17-19-11-9-8-10-12-19/h8-12H,2,7,13-17H2,1,3-6H3
InChIKeySQIQVRDRWWBLBM-UHFFFAOYSA-N
XLogP3.93
TPSA107.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-diazo-2-hydroxy-2-phenylbutanedioate
CID 85808813
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
CID 146165809
4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
CID 146167239
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-diazo-2-(3-oxo-5-phenylmethoxypentyl)butanedioate
CID 155931202
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate
CID 155931320
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
CID 155931926
dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate
CID 155932396
4-O-ethyl 1-O-methyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate
CID 164684741
Benzyl 2-diazo-3-trimethylsilyloxybutanoate
CID 56986069
Benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-diazobutanoate
CID 136465939
ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate
CID 67723620
Ethyl 2-diazo-3-phenyl-3-trimethylsilyloxypropanoate
CID 73122694

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate (CID 146167237) is 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate is C=C(CCOCc1ccccc1)CCC(O[Si](C)(C)C)(C(=O)OC)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
The InChIKey is SQIQVRDRWWBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6Si/c1-7-30-21(26)20(25-24)23(22(27)28-3,31-32(4,5)6)15-13-18(2)14-16-29-17-19-11-9-8-10-12-19/h8-12H,2,7,13-17H2,1,3-6H3.
What are the key properties of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate has a molecular weight of 462.62 g/mol, XLogP of 3.93, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate is sourced from PubChem (CID 146167237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).