3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid

C12H8BrClO4 — CID 43235621

IUPAC3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H8BrClO4/c13-9-5-8(14)1-2-10(9)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyRVTOJLQDJKXUJJ-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.97
Rot. Bonds4

About 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid

3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 43235621) has the molecular formula C12H8BrClO4 and a molecular weight of 331.55 g/mol. Its IUPAC name is 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
PubChem CID43235621
Molecular FormulaC12H8BrClO4
Molecular Weight331.55 g/mol
Exact Mass329.93
IUPAC Name3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H8BrClO4/c13-9-5-8(14)1-2-10(9)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyRVTOJLQDJKXUJJ-UHFFFAOYSA-N
XLogP3.97
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 114270890
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
3-[(4-chloronaphthalen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 43169570
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid
CID 43345521
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carbohydrazide
CID 63574643
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
5-bromo-2-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 65317579
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]acetohydrazide
CID 105351436
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid (CID 43235621) is 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid is O=C(O)c1occc1COc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is RVTOJLQDJKXUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO4/c13-9-5-8(14)1-2-10(9)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid?
3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 331.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43235621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).