methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate

C25H39NO5Si — CID 168869190

IUPACmethyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(C#C[Si](C)(C)C)c1C
InChIInChI=1S/C25H39NO5Si/c1-19-20(13-16-32(6,7)8)17-21(18-22(19)23(27)29-5)30-15-12-10-9-11-14-26-24(28)31-25(2,3)4/h17-18H,9-12,14-15H2,1-8H3,(H,26,28)
InChIKeyJVLNEXWBPLXDNU-UHFFFAOYSA-N
MW461.68 g/mol
LogP5.47
Rot. Bonds9

About methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate

methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate (PubChem CID 168869190) has the molecular formula C25H39NO5Si and a molecular weight of 461.68 g/mol. Its IUPAC name is methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate
PubChem CID168869190
Molecular FormulaC25H39NO5Si
Molecular Weight461.68 g/mol
Exact Mass461.26
IUPAC Namemethyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(C#C[Si](C)(C)C)c1C
InChIInChI=1S/C25H39NO5Si/c1-19-20(13-16-32(6,7)8)17-21(18-22(19)23(27)29-5)30-15-12-10-9-11-14-26-24(28)31-25(2,3)4/h17-18H,9-12,14-15H2,1-8H3,(H,26,28)
InChIKeyJVLNEXWBPLXDNU-UHFFFAOYSA-N
XLogP5.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate with MolForge

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Related Compounds

methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
CID 157090125
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
methyl 6-[3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]pyridine-2-carboxylate
CID 66815923
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
ethyl 6-formyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]pyridine-2-carboxylate
CID 143515855
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate (CID 168869190) is methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate is COC(=O)c1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(C#C[Si](C)(C)C)c1C.
What is the InChIKey of methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate?
The InChIKey is JVLNEXWBPLXDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5Si/c1-19-20(13-16-32(6,7)8)17-21(18-22(19)23(27)29-5)30-15-12-10-9-11-14-26-24(28)31-25(2,3)4/h17-18H,9-12,14-15H2,1-8H3,(H,26,28).
What are the key properties of methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate?
methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate has a molecular weight of 461.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 168869190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).