1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone

C20H35BrO3Si2 — CID 142730774

IUPAC1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(=O)CBr)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35BrO3Si2/c1-19(2,3)25(7,8)23-17-12-11-15(16(22)14-21)13-18(17)24-26(9,10)20(4,5)6/h11-13H,14H2,1-10H3
InChIKeyYFAIXCGZOCCYOW-UHFFFAOYSA-N
MW459.57 g/mol
LogP7.03
Rot. Bonds6

About 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone

1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone (PubChem CID 142730774) has the molecular formula C20H35BrO3Si2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone
PubChem CID142730774
Molecular FormulaC20H35BrO3Si2
Molecular Weight459.57 g/mol
Exact Mass458.13
IUPAC Name1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(=O)CBr)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35BrO3Si2/c1-19(2,3)25(7,8)23-17-12-11-15(16(22)14-21)13-18(17)24-26(9,10)20(4,5)6/h11-13H,14H2,1-10H3
InChIKeyYFAIXCGZOCCYOW-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethanone
CID 167726239
3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoyl chloride
CID 10979521
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
CID 11015109
2-bromo-1-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-4-pyridinyl]ethanone
CID 168866421
1-[3-[tert-butyl(dimethyl)silyl]oxy-4-(difluoromethoxy)phenyl]ethanone
CID 167736306
1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethanone
CID 167714781
3-[tert-butyl(dimethyl)silyl]oxy-4-methylbenzamide
CID 18942782
methyl 4-[tert-butyl(dimethyl)silyl]oxy-3-phenoxybenzoate
CID 10760874
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone?
The IUPAC name of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone (CID 142730774) is 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone?
The canonical SMILES for 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone is CC(C)(C)[Si](C)(C)Oc1ccc(C(=O)CBr)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone?
The InChIKey is YFAIXCGZOCCYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrO3Si2/c1-19(2,3)25(7,8)23-17-12-11-15(16(22)14-21)13-18(17)24-26(9,10)20(4,5)6/h11-13H,14H2,1-10H3.
What are the key properties of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone?
1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone has a molecular weight of 459.57 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone is sourced from PubChem (CID 142730774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).