5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid

C13H11BrO4 — CID 43476801

IUPAC5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C13H11BrO4/c1-8-10(13(15)16)6-9(18-8)7-17-12-5-3-2-4-11(12)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIWUHKUAOMNMTCQ-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.63
Rot. Bonds4

About 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid

5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 43476801) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID43476801
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Name5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C13H11BrO4/c1-8-10(13(15)16)6-9(18-8)7-17-12-5-3-2-4-11(12)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIWUHKUAOMNMTCQ-UHFFFAOYSA-N
XLogP3.63
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[(2-propoxyphenoxy)methyl]furan-3-carboxylic acid
CID 43477195
2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
CID 63647950
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid
CID 82828344
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171
5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 83145413
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
5-[(2-iodophenoxy)methyl]-2-methylfuran-3-carbohydrazide
CID 63569641
5-[(3-carbamoylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477198
2-[(5-bromofuran-2-yl)methoxy]benzoic acid
CID 43143148
ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885411

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid (CID 43476801) is 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(COc2ccccc2Br)cc1C(=O)O.
What is the InChIKey of 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is IWUHKUAOMNMTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4/c1-8-10(13(15)16)6-9(18-8)7-17-12-5-3-2-4-11(12)14/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 311.13 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 43476801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).