4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid

C13H10BrFO4 — CID 65203374

IUPAC4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H10BrFO4/c1-7-8(4-12(19-7)13(16)17)6-18-9-2-3-10(14)11(15)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyVMVQBQIGMSJBTR-UHFFFAOYSA-N
MW329.12 g/mol
LogP3.77
Rot. Bonds4

About 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid

4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 65203374) has the molecular formula C13H10BrFO4 and a molecular weight of 329.12 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID65203374
Molecular FormulaC13H10BrFO4
Molecular Weight329.12 g/mol
Exact Mass327.97
IUPAC Name4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H10BrFO4/c1-7-8(4-12(19-7)13(16)17)6-18-9-2-3-10(14)11(15)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyVMVQBQIGMSJBTR-UHFFFAOYSA-N
XLogP3.77
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
CID 63416345
4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62274306
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114482373
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
N-[[5-[(4-bromo-3-fluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]ethanamine
CID 65201154
5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 142927254

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid (CID 65203374) is 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccc(Br)c(F)c1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is VMVQBQIGMSJBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO4/c1-7-8(4-12(19-7)13(16)17)6-18-9-2-3-10(14)11(15)5-9/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 329.12 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 65203374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).