methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate

C20H27N3O6Si — CID 102173385

IUPACmethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC(/C=C/c1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H27N3O6Si/c1-20(2,3)30(5,6)29-16(13-17(24)18(22-21)19(25)28-4)12-9-14-7-10-15(11-8-14)23(26)27/h7-12,16H,13H2,1-6H3/b12-9+
InChIKeySHISKJSDOHUKMC-FMIVXFBMSA-N
MW433.54 g/mol
LogP3.80
Rot. Bonds9

About methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate

methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate (PubChem CID 102173385) has the molecular formula C20H27N3O6Si and a molecular weight of 433.54 g/mol. Its IUPAC name is methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate
PubChem CID102173385
Molecular FormulaC20H27N3O6Si
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Namemethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC(/C=C/c1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H27N3O6Si/c1-20(2,3)30(5,6)29-16(13-17(24)18(22-21)19(25)28-4)12-9-14-7-10-15(11-8-14)23(26)27/h7-12,16H,13H2,1-6H3/b12-9+
InChIKeySHISKJSDOHUKMC-FMIVXFBMSA-N
XLogP3.80
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[tert-butyl(dimethyl)silyl]oxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 11739619
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
CID 171365744
methyl 2-diazo-3-(4-nitrophenyl)propanoate
CID 74832983
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate
CID 101396083
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-ol
CID 101421938
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 24862194
tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane
CID 102342625
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate?
The IUPAC name of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate (CID 102173385) is methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate.
What is the SMILES notation for methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate?
The canonical SMILES for methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate is COC(=O)C(=[N+]=[N-])C(=O)CC(/C=C/c1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate?
The InChIKey is SHISKJSDOHUKMC-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H27N3O6Si/c1-20(2,3)30(5,6)29-16(13-17(24)18(22-21)19(25)28-4)12-9-14-7-10-15(11-8-14)23(26)27/h7-12,16H,13H2,1-6H3/b12-9+.
What are the key properties of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate?
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate has a molecular weight of 433.54 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate is sourced from PubChem (CID 102173385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).