methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate

C17H25BrO3Si — CID 171118117

IUPACmethyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate
SMILESC=C(c1cc(C(=O)OC)cc(OC)c1Br)[Si](CC)(CC)CC
InChIInChI=1S/C17H25BrO3Si/c1-7-22(8-2,9-3)12(4)14-10-13(17(19)21-6)11-15(20-5)16(14)18/h10-11H,4,7-9H2,1-3,5-6H3
InChIKeyZPOFUEXXYGRHFA-UHFFFAOYSA-N
MW385.37 g/mol
LogP5.31
Rot. Bonds7

About methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate

methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate (PubChem CID 171118117) has the molecular formula C17H25BrO3Si and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate
PubChem CID171118117
Molecular FormulaC17H25BrO3Si
Molecular Weight385.37 g/mol
Exact Mass384.08
IUPAC Namemethyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate
SMILESC=C(c1cc(C(=O)OC)cc(OC)c1Br)[Si](CC)(CC)CC
InChIInChI=1S/C17H25BrO3Si/c1-7-22(8-2,9-3)12(4)14-10-13(17(19)21-6)11-15(20-5)16(14)18/h10-11H,4,7-9H2,1-3,5-6H3
InChIKeyZPOFUEXXYGRHFA-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
CID 67562567
methyl 3,5-dimethoxy-4-prop-1-en-2-ylbenzoate
CID 11528794
methyl 3-amino-4-(ethylamino)-5-methoxybenzoate
CID 129231428
methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
CID 164911258
methyl 4-bromo-3,5-bis(ethenoxy)benzoate
CID 66644924
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 3-amino-4-bromo-5-methoxybenzoate
CID 171021080
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
CID 175115413
4-bromo-N-(2-chloroprop-2-enyl)-3,5-dimethoxybenzamide
CID 115636723
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate?
The IUPAC name of methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate (CID 171118117) is methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate.
What is the SMILES notation for methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate?
The canonical SMILES for methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate is C=C(c1cc(C(=O)OC)cc(OC)c1Br)[Si](CC)(CC)CC.
What is the InChIKey of methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate?
The InChIKey is ZPOFUEXXYGRHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3Si/c1-7-22(8-2,9-3)12(4)14-10-13(17(19)21-6)11-15(20-5)16(14)18/h10-11H,4,7-9H2,1-3,5-6H3.
What are the key properties of methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate?
methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate has a molecular weight of 385.37 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate is sourced from PubChem (CID 171118117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).