(E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one

C19H29BrO3Si — CID 174073462

IUPAC(E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one
SMILESCOC/C(C)=C/C(=O)c1ccc(Br)c(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C19H29BrO3Si/c1-14(12-22-5)10-18(21)15-8-9-17(20)16(11-15)13-23-24(6,7)19(2,3)4/h8-11H,12-13H2,1-7H3/b14-10+
InChIKeyUACBOQFTCLBZHN-GXDHUFHOSA-N
MW413.43 g/mol
LogP5.75
Rot. Bonds7

About (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one

(E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one (PubChem CID 174073462) has the molecular formula C19H29BrO3Si and a molecular weight of 413.43 g/mol. Its IUPAC name is (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one
PubChem CID174073462
Molecular FormulaC19H29BrO3Si
Molecular Weight413.43 g/mol
Exact Mass412.11
IUPAC Name(E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one
SMILESCOC/C(C)=C/C(=O)c1ccc(Br)c(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C19H29BrO3Si/c1-14(12-22-5)10-18(21)15-8-9-17(20)16(11-15)13-23-24(6,7)19(2,3)4/h8-11H,12-13H2,1-7H3/b14-10+
InChIKeyUACBOQFTCLBZHN-GXDHUFHOSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.75
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

4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
ethyl 4-amino-3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 24807327
1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 140866774
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one
CID 68803997
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methylbenzamide
CID 89407391
methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate
CID 140840729
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxybenzoate
CID 19372203
methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoropyrimidin-4-yl)benzoate
CID 131745605

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one (CID 174073462) is (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one is COC/C(C)=C/C(=O)c1ccc(Br)c(CO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one?
The InChIKey is UACBOQFTCLBZHN-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H29BrO3Si/c1-14(12-22-5)10-18(21)15-8-9-17(20)16(11-15)13-23-24(6,7)19(2,3)4/h8-11H,12-13H2,1-7H3/b14-10+.
What are the key properties of (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one?
(E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one has a molecular weight of 413.43 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methoxy-3-methylbut-2-en-1-one is sourced from PubChem (CID 174073462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).