(2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one

C24H34FNO2Si — CID 156786667

IUPAC(2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
SMILESCC(C)[Si](C#Cc1cc(F)ccc1CO/N=C1\CCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C24H34FNO2Si/c1-17(2)29(18(3)4,19(5)6)14-13-20-15-22(25)12-11-21(20)16-28-26-23-9-7-8-10-24(23)27/h11-12,15,17-19H,7-10,16H2,1-6H3/b26-23+
InChIKeyBPPALQBHUBZGNE-WNAAXNPUSA-N
MW415.63 g/mol
LogP6.41
Rot. Bonds6

About (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one

(2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one (PubChem CID 156786667) has the molecular formula C24H34FNO2Si and a molecular weight of 415.63 g/mol. Its IUPAC name is (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
PubChem CID156786667
Molecular FormulaC24H34FNO2Si
Molecular Weight415.63 g/mol
Exact Mass415.23
IUPAC Name(2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
SMILESCC(C)[Si](C#Cc1cc(F)ccc1CO/N=C1\CCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C24H34FNO2Si/c1-17(2)29(18(3)4,19(5)6)14-13-20-15-22(25)12-11-21(20)16-28-26-23-9-7-8-10-24(23)27/h11-12,15,17-19H,7-10,16H2,1-6H3/b26-23+
InChIKeyBPPALQBHUBZGNE-WNAAXNPUSA-N
XLogP6.41
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The IUPAC name of (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one (CID 156786667) is (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one is CC(C)[Si](C#Cc1cc(F)ccc1CO/N=C1\CCCCC1=O)(C(C)C)C(C)C.
What is the InChIKey of (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The InChIKey is BPPALQBHUBZGNE-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H34FNO2Si/c1-17(2)29(18(3)4,19(5)6)14-13-20-15-22(25)12-11-21(20)16-28-26-23-9-7-8-10-24(23)27/h11-12,15,17-19H,7-10,16H2,1-6H3/b26-23+.
What are the key properties of (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
(2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one has a molecular weight of 415.63 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-fluoro-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one is sourced from PubChem (CID 156786667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).