3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one

C19H27FO2Si — CID 89027361

IUPAC3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc(C2(O[Si](C)(C)C(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C19H27FO2Si/c1-13(14(2)21)15-8-9-16(17(20)12-15)19(10-11-19)22-23(6,7)18(3,4)5/h8-9,12H,1,10-11H2,2-7H3
InChIKeyOMMXSOLUJBAVEF-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.44
Rot. Bonds5

About 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one

3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one (PubChem CID 89027361) has the molecular formula C19H27FO2Si and a molecular weight of 334.51 g/mol. Its IUPAC name is 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one
PubChem CID89027361
Molecular FormulaC19H27FO2Si
Molecular Weight334.51 g/mol
Exact Mass334.18
IUPAC Name3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc(C2(O[Si](C)(C)C(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C19H27FO2Si/c1-13(14(2)21)15-8-9-16(17(20)12-15)19(10-11-19)22-23(6,7)18(3,4)5/h8-9,12H,1,10-11H2,2-7H3
InChIKeyOMMXSOLUJBAVEF-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.44
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 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one?
The IUPAC name of 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one (CID 89027361) is 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one.
What is the SMILES notation for 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one?
The canonical SMILES for 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one is C=C(C(C)=O)c1ccc(C2(O[Si](C)(C)C(C)(C)C)CC2)c(F)c1.
What is the InChIKey of 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one?
The InChIKey is OMMXSOLUJBAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO2Si/c1-13(14(2)21)15-8-9-16(17(20)12-15)19(10-11-19)22-23(6,7)18(3,4)5/h8-9,12H,1,10-11H2,2-7H3.
What are the key properties of 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one?
3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one has a molecular weight of 334.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-fluorophenyl]but-3-en-2-one is sourced from PubChem (CID 89027361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).