5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid

C14H13BrO4 — CID 82828344

IUPAC5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COCc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C14H13BrO4/c1-9-12(14(16)17)6-11(19-9)8-18-7-10-4-2-3-5-13(10)15/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyJIWOOWAUMGMBDD-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.77
Rot. Bonds5

About 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid

5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 82828344) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid
PubChem CID82828344
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Name5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COCc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C14H13BrO4/c1-9-12(14(16)17)6-11(19-9)8-18-7-10-4-2-3-5-13(10)15/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyJIWOOWAUMGMBDD-UHFFFAOYSA-N
XLogP3.77
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43476801
2-methyl-5-[(2-propoxyphenoxy)methyl]furan-3-carboxylic acid
CID 43477195
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
CID 63647950
2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid
CID 22258076
4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
CID 82825751
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
5-[[[2-(methoxymethyl)phenyl]sulfonylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 154741050
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid (CID 82828344) is 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(COCc2ccccc2Br)cc1C(=O)O.
What is the InChIKey of 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is JIWOOWAUMGMBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4/c1-9-12(14(16)17)6-11(19-9)8-18-7-10-4-2-3-5-13(10)15/h2-6H,7-8H2,1H3,(H,16,17).
What are the key properties of 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid?
5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 82828344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).