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

C13H11BrO4 — CID 83133234

IUPAC2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(OCc2occc2C(=O)O)ccc1Br
InChIInChI=1S/C13H11BrO4/c1-8-6-9(2-3-11(8)14)18-7-12-10(13(15)16)4-5-17-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyRZONDFVQAIQLFA-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.63
Rot. Bonds4

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

2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid (PubChem CID 83133234) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
PubChem CID83133234
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Name2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(OCc2occc2C(=O)O)ccc1Br
InChIInChI=1S/C13H11BrO4/c1-8-6-9(2-3-11(8)14)18-7-12-10(13(15)16)4-5-17-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyRZONDFVQAIQLFA-UHFFFAOYSA-N
XLogP3.63
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560
2-[(4-carboxyphenoxy)methyl]furan-3-carboxylic acid
CID 823830
2-[(4-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 43419529
2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43419459
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322665
2-[(4-propylphenoxy)methyl]furan-3-carboxylic acid
CID 62550489
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid (CID 83133234) is 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid is Cc1cc(OCc2occc2C(=O)O)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is RZONDFVQAIQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4/c1-8-6-9(2-3-11(8)14)18-7-12-10(13(15)16)4-5-17-12/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid?
2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 311.13 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 83133234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).