(2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one

C27H39NO3Si — CID 156786669

IUPAC(2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC1(C#Cc2ccccc2CO/N=C2\CCCCC2=O)CCCCC1
InChIInChI=1S/C27H39NO3Si/c1-26(2,3)32(4,5)31-27(18-11-6-12-19-27)20-17-22-13-7-8-14-23(22)21-30-28-24-15-9-10-16-25(24)29/h7-8,13-14H,6,9-12,15-16,18-19,21H2,1-5H3/b28-24+
InChIKeyWXQDMQSNFFMAQN-ZZIIXHQDSA-N
MW453.70 g/mol
LogP6.78
Rot. Bonds5

About (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one

(2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one (PubChem CID 156786669) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one
PubChem CID156786669
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Name(2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC1(C#Cc2ccccc2CO/N=C2\CCCCC2=O)CCCCC1
InChIInChI=1S/C27H39NO3Si/c1-26(2,3)32(4,5)31-27(18-11-6-12-19-27)20-17-22-13-7-8-14-23(22)21-30-28-24-15-9-10-16-25(24)29/h7-8,13-14H,6,9-12,15-16,18-19,21H2,1-5H3/b28-24+
InChIKeyWXQDMQSNFFMAQN-ZZIIXHQDSA-N
XLogP6.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
CID 156786667
(2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one
CID 163287122
N-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxy]cyclohexanimine
CID 175854679
1-[Tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
CID 85411722
(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
CID 156786666
(2E)-2-[1-phenyl-6-tri(propan-2-yl)silylhex-5-yn-3-yl]oxyiminocyclohexan-1-one
CID 163287123
N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine
CID 175854703
N-[phenyl-[2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxy]cyclohexanimine
CID 175854756
N-[(S)-phenyl-[2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxy]cyclopentanimine
CID 176299076
(2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
CID 11136135

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The IUPAC name of (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one (CID 156786669) is (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OC1(C#Cc2ccccc2CO/N=C2\CCCCC2=O)CCCCC1.
What is the InChIKey of (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The InChIKey is WXQDMQSNFFMAQN-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-26(2,3)32(4,5)31-27(18-11-6-12-19-27)20-17-22-13-7-8-14-23(22)21-30-28-24-15-9-10-16-25(24)29/h7-8,13-14H,6,9-12,15-16,18-19,21H2,1-5H3/b28-24+.
What are the key properties of (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one?
(2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one has a molecular weight of 453.70 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one is sourced from PubChem (CID 156786669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).