methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate

C18H29BrO3Si — CID 171784733

IUPACmethyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate
SMILESCOC(=O)c1cccc(O[Si](C(C)C)(C(C)C)C(C)C)c1CBr
InChIInChI=1S/C18H29BrO3Si/c1-12(2)23(13(3)4,14(5)6)22-17-10-8-9-15(16(17)11-19)18(20)21-7/h8-10,12-14H,11H2,1-7H3
InChIKeyACVRNRXGLYMYHT-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.92
Rot. Bonds7

About methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate

methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate (PubChem CID 171784733) has the molecular formula C18H29BrO3Si and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate
PubChem CID171784733
Molecular FormulaC18H29BrO3Si
Molecular Weight401.42 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate
SMILESCOC(=O)c1cccc(O[Si](C(C)C)(C(C)C)C(C)C)c1CBr
InChIInChI=1S/C18H29BrO3Si/c1-12(2)23(13(3)4,14(5)6)22-17-10-8-9-15(16(17)11-19)18(20)21-7/h8-10,12-14H,11H2,1-7H3
InChIKeyACVRNRXGLYMYHT-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.92
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

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methyl 2-amino-3-(2-bromopropanoyl)benzoate
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CID 42631900
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate?
The IUPAC name of methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate (CID 171784733) is methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate is COC(=O)c1cccc(O[Si](C(C)C)(C(C)C)C(C)C)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate?
The InChIKey is ACVRNRXGLYMYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO3Si/c1-12(2)23(13(3)4,14(5)6)22-17-10-8-9-15(16(17)11-19)18(20)21-7/h8-10,12-14H,11H2,1-7H3.
What are the key properties of methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate?
methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate has a molecular weight of 401.42 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate is sourced from PubChem (CID 171784733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).