methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate

C28H43BrO4Si2 — CID 140840729

IUPACmethyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C28H43BrO4Si2/c1-27(2,3)34(8,9)32-23-16-14-20(25(19-23)33-35(10,11)28(4,5)6)12-13-21-18-22(26(30)31-7)15-17-24(21)29/h14-19H,12-13H2,1-11H3
InChIKeyOVGRQXKCLLYXLX-UHFFFAOYSA-N
MW579.72 g/mol
LogP8.79
Rot. Bonds8

About methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate

methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate (PubChem CID 140840729) has the molecular formula C28H43BrO4Si2 and a molecular weight of 579.72 g/mol. Its IUPAC name is methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate
PubChem CID140840729
Molecular FormulaC28H43BrO4Si2
Molecular Weight579.72 g/mol
Exact Mass578.19
IUPAC Namemethyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C28H43BrO4Si2/c1-27(2,3)34(8,9)32-23-16-14-20(25(19-23)33-35(10,11)28(4,5)6)12-13-21-18-22(26(30)31-7)15-17-24(21)29/h14-19H,12-13H2,1-11H3
InChIKeyOVGRQXKCLLYXLX-UHFFFAOYSA-N
XLogP8.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate with MolForge

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Related Compounds

1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,4-dimethoxyphenyl)propan-1-one
CID 154718984
methyl 4-[tert-butyl(dimethyl)silyl]oxy-3-phenoxybenzoate
CID 10760874
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoate
CID 91737509
3-[4-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenyl]-2-methoxypropanoic acid
CID 18443665
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
N-[3-[4-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenyl]propyl]-2-oxopropanimidoyl chloride
CID 10762555
methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate
CID 142421016
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate?
The IUPAC name of methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate (CID 140840729) is methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate.
What is the SMILES notation for methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate?
The canonical SMILES for methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate is COC(=O)c1ccc(Br)c(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate?
The InChIKey is OVGRQXKCLLYXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43BrO4Si2/c1-27(2,3)34(8,9)32-23-16-14-20(25(19-23)33-35(10,11)28(4,5)6)12-13-21-18-22(26(30)31-7)15-17-24(21)29/h14-19H,12-13H2,1-11H3.
What are the key properties of methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate?
methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate has a molecular weight of 579.72 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate is sourced from PubChem (CID 140840729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).