(2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one

C29H31FO2Si — CID 58752476

IUPAC(2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one
SMILESCC1CC(=O)/C(=C\c2ccc(F)cc2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H31FO2Si/c1-21-19-27(31)26(20-22-15-17-23(30)18-16-22)28(21)32-33(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,20-21,28H,19H2,1-4H3/b26-20+
InChIKeyBCELWWMZQRBNEH-LHLOQNFPSA-N
MW458.65 g/mol
LogP5.76
Rot. Bonds5

About (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one

(2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one (PubChem CID 58752476) has the molecular formula C29H31FO2Si and a molecular weight of 458.65 g/mol. Its IUPAC name is (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one
PubChem CID58752476
Molecular FormulaC29H31FO2Si
Molecular Weight458.65 g/mol
Exact Mass458.21
IUPAC Name(2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one
SMILESCC1CC(=O)/C(=C\c2ccc(F)cc2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H31FO2Si/c1-21-19-27(31)26(20-22-15-17-23(30)18-16-22)28(21)32-33(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,20-21,28H,19H2,1-4H3/b26-20+
InChIKeyBCELWWMZQRBNEH-LHLOQNFPSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one?
The IUPAC name of (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one (CID 58752476) is (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one.
What is the SMILES notation for (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one?
The canonical SMILES for (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one is CC1CC(=O)/C(=C\c2ccc(F)cc2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one?
The InChIKey is BCELWWMZQRBNEH-LHLOQNFPSA-N. The full InChI is InChI=1S/C29H31FO2Si/c1-21-19-27(31)26(20-22-15-17-23(30)18-16-22)28(21)32-33(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,20-21,28H,19H2,1-4H3/b26-20+.
What are the key properties of (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one?
(2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one has a molecular weight of 458.65 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(4-fluorophenyl)methylidene]-4-methylcyclopentan-1-one is sourced from PubChem (CID 58752476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).