methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate

C18H23BrO4Si — CID 21023517

IUPACmethyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OCOCC[Si](C)(C)C)c2cccc(Br)c2c1
InChIInChI=1S/C18H23BrO4Si/c1-21-18(20)13-10-15-14(6-5-7-16(15)19)17(11-13)23-12-22-8-9-24(2,3)4/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyVZOCPHQIEHNXME-UHFFFAOYSA-N
MW411.37 g/mol
LogP5.08
Rot. Bonds7

About methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate

methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate (PubChem CID 21023517) has the molecular formula C18H23BrO4Si and a molecular weight of 411.37 g/mol. Its IUPAC name is methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate
PubChem CID21023517
Molecular FormulaC18H23BrO4Si
Molecular Weight411.37 g/mol
Exact Mass410.05
IUPAC Namemethyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OCOCC[Si](C)(C)C)c2cccc(Br)c2c1
InChIInChI=1S/C18H23BrO4Si/c1-21-18(20)13-10-15-14(6-5-7-16(15)19)17(11-13)23-12-22-8-9-24(2,3)4/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyVZOCPHQIEHNXME-UHFFFAOYSA-N
XLogP5.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-oxopyridine-4-carboxylate
CID 58580277
methyl 4-(2-chloropyrimidin-4-yl)-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 162361540
methyl 1,8-dimethoxy-9-oxo-3-(2-trimethylsilylethoxymethoxy)xanthene-4-carboxylate
CID 10742636
2-[2-(2-bromophenoxy)ethoxymethoxy]ethyl-trimethylsilane
CID 171066438
methyl 4-bromo-2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 166173802
1-ethyl-4-(2-trimethylsilylethoxymethoxy)indole-6-carboxylic acid
CID 22742897
methyl 4-(3-aminocyclobutyl)oxy-3-hydroxybenzoate;methyl 4-(3-methylcyclobutyl)oxy-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 160690564
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
CID 67494639
methyl (2S)-1-[2-methyl-6-(2-trimethylsilylethoxymethoxy)benzoyl]-2,3-dihydropyrrole-2-carboxylate
CID 160623868

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate (CID 21023517) is methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate is COC(=O)c1cc(OCOCC[Si](C)(C)C)c2cccc(Br)c2c1.
What is the InChIKey of methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate?
The InChIKey is VZOCPHQIEHNXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO4Si/c1-21-18(20)13-10-15-14(6-5-7-16(15)19)17(11-13)23-12-22-8-9-24(2,3)4/h5-7,10-11H,8-9,12H2,1-4H3.
What are the key properties of methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate?
methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 21023517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).