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

C13H10BrFO4 — CID 43620804

IUPAC5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2ccc(Br)cc2F)oc1C(=O)O
InChIInChI=1S/C13H10BrFO4/c1-7-4-9(19-12(7)13(16)17)6-18-11-3-2-8(14)5-10(11)15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyQJCUEIACIBVXJI-UHFFFAOYSA-N
MW329.12 g/mol
LogP3.77
Rot. Bonds4

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

5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43620804) has the molecular formula C13H10BrFO4 and a molecular weight of 329.12 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID43620804
Molecular FormulaC13H10BrFO4
Molecular Weight329.12 g/mol
Exact Mass327.97
IUPAC Name5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2ccc(Br)cc2F)oc1C(=O)O
InChIInChI=1S/C13H10BrFO4/c1-7-4-9(19-12(7)13(16)17)6-18-11-3-2-8(14)5-10(11)15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyQJCUEIACIBVXJI-UHFFFAOYSA-N
XLogP3.77
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carbohydrazide
CID 63574546
3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid
CID 103288809
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620729
5-[(2-fluoro-4-formylphenoxy)methyl]-3-methylfuran-2-carbohydrazide
CID 107693729
5-[(2,5-difluorophenoxy)methyl]-3-methylfuran-2-carbohydrazide
CID 63570196
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620735
5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid (CID 43620804) is 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(COc2ccc(Br)cc2F)oc1C(=O)O.
What is the InChIKey of 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is QJCUEIACIBVXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO4/c1-7-4-9(19-12(7)13(16)17)6-18-11-3-2-8(14)5-10(11)15/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 329.12 g/mol, XLogP of 3.77, 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-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).