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

C14H12Br2O5 — CID 79406595

IUPAC4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1cc(Br)c(OCc2cc(C(=O)O)oc2C)cc1Br
InChIInChI=1S/C14H12Br2O5/c1-7-8(3-13(21-7)14(17)18)6-20-12-5-9(15)11(19-2)4-10(12)16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyJGSYJKQVRIINCG-UHFFFAOYSA-N
MW420.05 g/mol
LogP4.40
Rot. Bonds5

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

4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 79406595) has the molecular formula C14H12Br2O5 and a molecular weight of 420.05 g/mol. Its IUPAC name is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID79406595
Molecular FormulaC14H12Br2O5
Molecular Weight420.05 g/mol
Exact Mass417.91
IUPAC Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1cc(Br)c(OCc2cc(C(=O)O)oc2C)cc1Br
InChIInChI=1S/C14H12Br2O5/c1-7-8(3-13(21-7)14(17)18)6-20-12-5-9(15)11(19-2)4-10(12)16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyJGSYJKQVRIINCG-UHFFFAOYSA-N
XLogP4.40
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62274306
5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
CID 63416345
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid
CID 80724776
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-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 79407875
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid (CID 79406595) is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid is COc1cc(Br)c(OCc2cc(C(=O)O)oc2C)cc1Br.
What is the InChIKey of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is JGSYJKQVRIINCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O5/c1-7-8(3-13(21-7)14(17)18)6-20-12-5-9(15)11(19-2)4-10(12)16/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 420.05 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 79406595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).