5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid

C14H13BrO5 — CID 20984610

IUPAC5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid
SMILESCOc1ccc(OC(C)c2ccc(C(=O)O)o2)c(Br)c1
InChIInChI=1S/C14H13BrO5/c1-8(11-5-6-13(20-11)14(16)17)19-12-4-3-9(18-2)7-10(12)15/h3-8H,1-2H3,(H,16,17)
InChIKeyDNRHOIARZPXTDB-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.89
Rot. Bonds5

About 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid

5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid (PubChem CID 20984610) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid
PubChem CID20984610
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Name5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid
SMILESCOc1ccc(OC(C)c2ccc(C(=O)O)o2)c(Br)c1
InChIInChI=1S/C14H13BrO5/c1-8(11-5-6-13(20-11)14(16)17)19-12-4-3-9(18-2)7-10(12)15/h3-8H,1-2H3,(H,16,17)
InChIKeyDNRHOIARZPXTDB-UHFFFAOYSA-N
XLogP3.89
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(4-bromophenoxy)ethyl]furan-2-carboxylic acid
CID 22684931
5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid
CID 79084510
methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 83231703
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
5-[1-(4-fluorophenoxy)ethyl]furan-2-carboxylic acid
CID 20993514
5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid
CID 20984623
5-[1-(4-ethoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 22680826
5-[1-(2-fluorophenoxy)ethyl]furan-2-carboxylic acid
CID 79018091
5-[1-(3-propan-2-ylphenoxy)ethyl]furan-2-carboxylic acid
CID 20988808
5-[1-(2-methylsulfanylphenoxy)ethyl]furan-2-carboxylic acid
CID 79083816
2-(2-bromo-4-methoxyphenoxy)-1-(4-methylphenyl)propan-1-one
CID 104708077
5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 20985835

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid (CID 20984610) is 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid is COc1ccc(OC(C)c2ccc(C(=O)O)o2)c(Br)c1.
What is the InChIKey of 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid?
The InChIKey is DNRHOIARZPXTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5/c1-8(11-5-6-13(20-11)14(16)17)19-12-4-3-9(18-2)7-10(12)15/h3-8H,1-2H3,(H,16,17).
What are the key properties of 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid?
5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid has a molecular weight of 341.16 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20984610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).