4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid

C13H10Br2O4 — CID 62274306

IUPAC4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(Br)cc1Br
InChIInChI=1S/C13H10Br2O4/c1-7-8(4-12(19-7)13(16)17)6-18-11-3-2-9(14)5-10(11)15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyAWQUFCVHPVUFHD-UHFFFAOYSA-N
MW390.03 g/mol
LogP4.39
Rot. Bonds4

About 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid

4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62274306) has the molecular formula C13H10Br2O4 and a molecular weight of 390.03 g/mol. Its IUPAC name is 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID62274306
Molecular FormulaC13H10Br2O4
Molecular Weight390.03 g/mol
Exact Mass387.89
IUPAC Name4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(Br)cc1Br
InChIInChI=1S/C13H10Br2O4/c1-7-8(4-12(19-7)13(16)17)6-18-11-3-2-9(14)5-10(11)15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyAWQUFCVHPVUFHD-UHFFFAOYSA-N
XLogP4.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.03
LogP ≤ 54.39
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

4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
CID 63416345
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703
5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 1320902
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid (CID 62274306) is 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccc(Br)cc1Br.
What is the InChIKey of 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is AWQUFCVHPVUFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2O4/c1-7-8(4-12(19-7)13(16)17)6-18-11-3-2-9(14)5-10(11)15/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 390.03 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62274306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).