5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid

C13H9Br3O4 — CID 63416345

IUPAC5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H9Br3O4/c1-6-7(2-11(20-6)13(17)18)5-19-12-9(15)3-8(14)4-10(12)16/h2-4H,5H2,1H3,(H,17,18)
InChIKeyIDDSWEPGZFVHFT-UHFFFAOYSA-N
MW468.92 g/mol
LogP5.15
Rot. Bonds4

About 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid

5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 63416345) has the molecular formula C13H9Br3O4 and a molecular weight of 468.92 g/mol. Its IUPAC name is 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
PubChem CID63416345
Molecular FormulaC13H9Br3O4
Molecular Weight468.92 g/mol
Exact Mass465.81
IUPAC Name5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H9Br3O4/c1-6-7(2-11(20-6)13(17)18)5-19-12-9(15)3-8(14)4-10(12)16/h2-4H,5H2,1H3,(H,17,18)
InChIKeyIDDSWEPGZFVHFT-UHFFFAOYSA-N
XLogP5.15
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 55.15
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-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703
4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62274306
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
4-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carbohydrazide
CID 63575453
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methylfuran-2-carboxylic acid
CID 102721461

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid (CID 63416345) is 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is IDDSWEPGZFVHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br3O4/c1-6-7(2-11(20-6)13(17)18)5-19-12-9(15)3-8(14)4-10(12)16/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid?
5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 468.92 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63416345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).