methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate

C14H9BrFIO3 — CID 166637684

IUPACmethyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1Oc1ccccc1I
InChIInChI=1S/C14H9BrFIO3/c1-19-14(18)13-9(16)6-8(15)7-12(13)20-11-5-3-2-4-10(11)17/h2-7H,1H3
InChIKeyXDXVGGHWDLORQW-UHFFFAOYSA-N
MW451.03 g/mol
LogP4.77
Rot. Bonds3

About methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate

methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate (PubChem CID 166637684) has the molecular formula C14H9BrFIO3 and a molecular weight of 451.03 g/mol. Its IUPAC name is methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate
PubChem CID166637684
Molecular FormulaC14H9BrFIO3
Molecular Weight451.03 g/mol
Exact Mass449.88
IUPAC Namemethyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1Oc1ccccc1I
InChIInChI=1S/C14H9BrFIO3/c1-19-14(18)13-9(16)6-8(15)7-12(13)20-11-5-3-2-4-10(11)17/h2-7H,1H3
InChIKeyXDXVGGHWDLORQW-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
CID 155486835
methyl 2-(4-bromo-2-fluorophenoxy)benzoate
CID 90285144
methyl 2-iodo-6-methoxybenzoate
CID 91882308
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
CID 177341321
CID 177341321
1-[5-bromo-2-(2-iodophenoxy)phenyl]ethanone
CID 82972451
4-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzoic acid
CID 169097100
1-fluoro-2-(2-iodophenoxy)benzene
CID 11849671
methyl 3-(4-bromo-2,6-difluorophenoxy)pyridine-2-carboxylate
CID 90284883
methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
CID 170542093
2-amino-3-fluoro-6-(2-iodophenoxy)benzoic acid
CID 83215477
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate?
The IUPAC name of methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate (CID 166637684) is methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate?
The canonical SMILES for methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate is COC(=O)c1c(F)cc(Br)cc1Oc1ccccc1I.
What is the InChIKey of methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate?
The InChIKey is XDXVGGHWDLORQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFIO3/c1-19-14(18)13-9(16)6-8(15)7-12(13)20-11-5-3-2-4-10(11)17/h2-7H,1H3.
What are the key properties of methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate?
methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate has a molecular weight of 451.03 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate is sourced from PubChem (CID 166637684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).