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

C14H13BrO4 — CID 63213037

IUPAC5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(Br)ccc1OCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H13BrO4/c1-8-5-10(15)3-4-13(8)18-7-11-6-12(14(16)17)9(2)19-11/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyLFNKVFCQUFGIIF-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.94
Rot. Bonds4

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

5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 63213037) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID63213037
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Name5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(Br)ccc1OCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H13BrO4/c1-8-5-10(15)3-4-13(8)18-7-11-6-12(14(16)17)9(2)19-11/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyLFNKVFCQUFGIIF-UHFFFAOYSA-N
XLogP3.94
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 83145413
5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43476801
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171
2-methyl-5-[(2-propoxyphenoxy)methyl]furan-3-carboxylic acid
CID 43477195
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339716
5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
CID 63647950
5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620804
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid (CID 63213037) is 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid is Cc1cc(Br)ccc1OCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is LFNKVFCQUFGIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4/c1-8-5-10(15)3-4-13(8)18-7-11-6-12(14(16)17)9(2)19-11/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid?
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 63213037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).