(2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one

C26H38FNO2Si — CID 163287122

IUPAC(2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one
SMILESCC(C)[Si](C#CCC(Cc1ccc(F)cc1)O/N=C1\CCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C26H38FNO2Si/c1-19(2)31(20(3)4,21(5)6)17-9-10-24(18-22-13-15-23(27)16-14-22)30-28-25-11-7-8-12-26(25)29/h13-16,19-21,24H,7-8,10-12,18H2,1-6H3/b28-25+
InChIKeyUBIPVIHBXVDKTM-AZPGRJICSA-N
MW443.68 g/mol
LogP6.86
Rot. Bonds8

About (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one

(2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one (PubChem CID 163287122) has the molecular formula C26H38FNO2Si and a molecular weight of 443.68 g/mol. Its IUPAC name is (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one
PubChem CID163287122
Molecular FormulaC26H38FNO2Si
Molecular Weight443.68 g/mol
Exact Mass443.27
IUPAC Name(2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one
SMILESCC(C)[Si](C#CCC(Cc1ccc(F)cc1)O/N=C1\CCCCC1=O)(C(C)C)C(C)C
InChIInChI=1S/C26H38FNO2Si/c1-19(2)31(20(3)4,21(5)6)17-9-10-24(18-22-13-15-23(27)16-14-22)30-28-25-11-7-8-12-26(25)29/h13-16,19-21,24H,7-8,10-12,18H2,1-6H3/b28-25+
InChIKeyUBIPVIHBXVDKTM-AZPGRJICSA-N
XLogP6.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 56.86
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-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one?
The IUPAC name of (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one (CID 163287122) is (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one?
The canonical SMILES for (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one is CC(C)[Si](C#CCC(Cc1ccc(F)cc1)O/N=C1\CCCCC1=O)(C(C)C)C(C)C.
What is the InChIKey of (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one?
The InChIKey is UBIPVIHBXVDKTM-AZPGRJICSA-N. The full InChI is InChI=1S/C26H38FNO2Si/c1-19(2)31(20(3)4,21(5)6)17-9-10-24(18-22-13-15-23(27)16-14-22)30-28-25-11-7-8-12-26(25)29/h13-16,19-21,24H,7-8,10-12,18H2,1-6H3/b28-25+.
What are the key properties of (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one?
(2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one has a molecular weight of 443.68 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxyiminocyclohexan-1-one is sourced from PubChem (CID 163287122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).