(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one

C30H39NO2Si — CID 156786666

IUPAC(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
SMILESCC(C)[Si](C#Cc1c(CO/N=C2\CCCCC2=O)cccc1-c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H39NO2Si/c1-22(2)34(23(3)4,24(5)6)20-19-28-26(21-33-31-29-17-10-11-18-30(29)32)15-12-16-27(28)25-13-8-7-9-14-25/h7-9,12-16,22-24H,10-11,17-18,21H2,1-6H3/b31-29+
InChIKeyRYSNMCSGTLBKRX-OWWNRXNESA-N
MW473.73 g/mol
LogP7.94
Rot. Bonds7

About (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one

(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one (PubChem CID 156786666) has the molecular formula C30H39NO2Si and a molecular weight of 473.73 g/mol. Its IUPAC name is (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
PubChem CID156786666
Molecular FormulaC30H39NO2Si
Molecular Weight473.73 g/mol
Exact Mass473.28
IUPAC Name(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
SMILESCC(C)[Si](C#Cc1c(CO/N=C2\CCCCC2=O)cccc1-c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H39NO2Si/c1-22(2)34(23(3)4,24(5)6)20-19-28-26(21-33-31-29-17-10-11-18-30(29)32)15-12-16-27(28)25-13-8-7-9-14-25/h7-9,12-16,22-24H,10-11,17-18,21H2,1-6H3/b31-29+
InChIKeyRYSNMCSGTLBKRX-OWWNRXNESA-N
XLogP7.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 57.94
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-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The IUPAC name of (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one (CID 156786666) is (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one is CC(C)[Si](C#Cc1c(CO/N=C2\CCCCC2=O)cccc1-c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
The InChIKey is RYSNMCSGTLBKRX-OWWNRXNESA-N. The full InChI is InChI=1S/C30H39NO2Si/c1-22(2)34(23(3)4,24(5)6)20-19-28-26(21-33-31-29-17-10-11-18-30(29)32)15-12-16-27(28)25-13-8-7-9-14-25/h7-9,12-16,22-24H,10-11,17-18,21H2,1-6H3/b31-29+.
What are the key properties of (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one?
(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one has a molecular weight of 473.73 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one is sourced from PubChem (CID 156786666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).