4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one

C18H28O3Si — CID 68803997

IUPAC4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one
SMILESCOc1cc(C=CC(C)=O)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3Si/c1-14(19)8-9-15-10-11-16(17(12-15)20-5)13-21-22(6,7)18(2,3)4/h8-12H,13H2,1-7H3
InChIKeyWARMTUZLSXLGKL-UHFFFAOYSA-N
MW320.51 g/mol
LogP4.82
Rot. Bonds6

About 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one

4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one (PubChem CID 68803997) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one
PubChem CID68803997
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Name4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one
SMILESCOc1cc(C=CC(C)=O)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3Si/c1-14(19)8-9-15-10-11-16(17(12-15)20-5)13-21-22(6,7)18(2,3)4/h8-12H,13H2,1-7H3
InChIKeyWARMTUZLSXLGKL-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one
CID 155807605
(1E,6E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 71314377
tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
CID 169432229
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
(E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylpent-4-ene-1,3-dione
CID 59028477
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate
CID 176849429

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one (CID 68803997) is 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one is COc1cc(C=CC(C)=O)ccc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one?
The InChIKey is WARMTUZLSXLGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-14(19)8-9-15-10-11-16(17(12-15)20-5)13-21-22(6,7)18(2,3)4/h8-12H,13H2,1-7H3.
What are the key properties of 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one?
4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one has a molecular weight of 320.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 68803997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).