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

C12H7BrClFO4 — CID 114270890

IUPAC3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1COc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C12H7BrClFO4/c13-7-3-8(14)10(4-9(7)15)19-5-6-1-2-18-11(6)12(16)17/h1-4H,5H2,(H,16,17)
InChIKeyQCNVSYIDZVPNBA-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.11
Rot. Bonds4

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

3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 114270890) has the molecular formula C12H7BrClFO4 and a molecular weight of 349.54 g/mol. Its IUPAC name is 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid
PubChem CID114270890
Molecular FormulaC12H7BrClFO4
Molecular Weight349.54 g/mol
Exact Mass347.92
IUPAC Name3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1COc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C12H7BrClFO4/c13-7-3-8(14)10(4-9(7)15)19-5-6-1-2-18-11(6)12(16)17/h1-4H,5H2,(H,16,17)
InChIKeyQCNVSYIDZVPNBA-UHFFFAOYSA-N
XLogP4.11
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
CID 43235621
3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid
CID 43345521
3-[(4-chloronaphthalen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 43169570
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid
CID 43351526
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535
3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244556
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 113318087
3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244559
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid (CID 114270890) is 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid is O=C(O)c1occc1COc1cc(F)c(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is QCNVSYIDZVPNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFO4/c13-7-3-8(14)10(4-9(7)15)19-5-6-1-2-18-11(6)12(16)17/h1-4H,5H2,(H,16,17).
What are the key properties of 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid?
3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 349.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114270890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).