methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate

C16H14BrFO3 — CID 90423205

IUPACmethyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate
SMILESCCOc1cc(-c2ccccc2F)c(Br)cc1C(=O)OC
InChIInChI=1S/C16H14BrFO3/c1-3-21-15-9-11(10-6-4-5-7-14(10)18)13(17)8-12(15)16(19)20-2/h4-9H,3H2,1-2H3
InChIKeyWKZQREJKUIBMTF-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.44
Rot. Bonds4

About methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate

methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate (PubChem CID 90423205) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate
PubChem CID90423205
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Namemethyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate
SMILESCCOc1cc(-c2ccccc2F)c(Br)cc1C(=O)OC
InChIInChI=1S/C16H14BrFO3/c1-3-21-15-9-11(10-6-4-5-7-14(10)18)13(17)8-12(15)16(19)20-2/h4-9H,3H2,1-2H3
InChIKeyWKZQREJKUIBMTF-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate
CID 155683882
methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate
CID 158143145
methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
CID 159523524
methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
CID 135304311
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
CID 88891029
methyl 2-amino-5-(2-fluorophenyl)benzoate
CID 82572889
methyl 5-amino-2-(2-ethoxyphenyl)benzoate
CID 168665379
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate
CID 163395148

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate?
The IUPAC name of methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate (CID 90423205) is methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate?
The canonical SMILES for methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate is CCOc1cc(-c2ccccc2F)c(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate?
The InChIKey is WKZQREJKUIBMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-3-21-15-9-11(10-6-4-5-7-14(10)18)13(17)8-12(15)16(19)20-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate?
methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate has a molecular weight of 353.19 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate is sourced from PubChem (CID 90423205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).