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

C12H8BrClO4 — CID 43394473

IUPAC2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H8BrClO4/c13-9-5-7(14)1-2-10(9)18-6-11-8(12(15)16)3-4-17-11/h1-5H,6H2,(H,15,16)
InChIKeyNLEZOUNXXMLAFU-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.97
Rot. Bonds4

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

2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 43394473) has the molecular formula C12H8BrClO4 and a molecular weight of 331.55 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
PubChem CID43394473
Molecular FormulaC12H8BrClO4
Molecular Weight331.55 g/mol
Exact Mass329.93
IUPAC Name2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H8BrClO4/c13-9-5-7(14)1-2-10(9)18-6-11-8(12(15)16)3-4-17-11/h1-5H,6H2,(H,15,16)
InChIKeyNLEZOUNXXMLAFU-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

2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carbohydrazide
CID 63574643
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
CID 43235621
2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481
2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394454
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677
2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 83133234
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid (CID 43394473) is 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is NLEZOUNXXMLAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO4/c13-9-5-7(14)1-2-10(9)18-6-11-8(12(15)16)3-4-17-11/h1-5H,6H2,(H,15,16).
What are the key properties of 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid?
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-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 2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).