2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid

C15H15BrO4 — CID 115401481

IUPAC2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
SMILESCC(C)c1cc(Br)ccc1OCc1occc1C(=O)O
InChIInChI=1S/C15H15BrO4/c1-9(2)12-7-10(16)3-4-13(12)20-8-14-11(15(17)18)5-6-19-14/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyQJDYNASPSSIGRI-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.44
Rot. Bonds5

About 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid

2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid (PubChem CID 115401481) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
PubChem CID115401481
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Name2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
SMILESCC(C)c1cc(Br)ccc1OCc1occc1C(=O)O
InChIInChI=1S/C15H15BrO4/c1-9(2)12-7-10(16)3-4-13(12)20-8-14-11(15(17)18)5-6-19-14/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyQJDYNASPSSIGRI-UHFFFAOYSA-N
XLogP4.44
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 115402761
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 103247626
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanamine
CID 115402732
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 83133234
2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322665
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid (CID 115401481) is 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid is CC(C)c1cc(Br)ccc1OCc1occc1C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is QJDYNASPSSIGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-9(2)12-7-10(16)3-4-13(12)20-8-14-11(15(17)18)5-6-19-14/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid?
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 339.19 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 115401481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).