5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid

C15H15BrO4 — CID 20984623

IUPAC5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid
SMILESCc1cc(Br)cc(C)c1OC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C15H15BrO4/c1-8-6-11(16)7-9(2)14(8)19-10(3)12-4-5-13(20-12)15(17)18/h4-7,10H,1-3H3,(H,17,18)
InChIKeyIYUHQISFMIOFIX-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.50
Rot. Bonds4

About 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid

5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid (PubChem CID 20984623) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid
PubChem CID20984623
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Name5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid
SMILESCc1cc(Br)cc(C)c1OC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C15H15BrO4/c1-8-6-11(16)7-9(2)14(8)19-10(3)12-4-5-13(20-12)15(17)18/h4-7,10H,1-3H3,(H,17,18)
InChIKeyIYUHQISFMIOFIX-UHFFFAOYSA-N
XLogP4.50
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid (CID 20984623) is 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid is Cc1cc(Br)cc(C)c1OC(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid?
The InChIKey is IYUHQISFMIOFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-8-6-11(16)7-9(2)14(8)19-10(3)12-4-5-13(20-12)15(17)18/h4-7,10H,1-3H3,(H,17,18).
What are the key properties of 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid?
5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid has a molecular weight of 339.19 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20984623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).