5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid

C13H10BrClO4 — CID 79084510

IUPAC5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid
SMILESCC(Oc1cc(Br)ccc1Cl)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10BrClO4/c1-7(10-4-5-11(19-10)13(16)17)18-12-6-8(14)2-3-9(12)15/h2-7H,1H3,(H,16,17)
InChIKeyFCUHKYPFSXNZFO-UHFFFAOYSA-N
MW345.58 g/mol
LogP4.53
Rot. Bonds4

About 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid

5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid (PubChem CID 79084510) has the molecular formula C13H10BrClO4 and a molecular weight of 345.58 g/mol. Its IUPAC name is 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid
PubChem CID79084510
Molecular FormulaC13H10BrClO4
Molecular Weight345.58 g/mol
Exact Mass343.95
IUPAC Name5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid
SMILESCC(Oc1cc(Br)ccc1Cl)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10BrClO4/c1-7(10-4-5-11(19-10)13(16)17)18-12-6-8(14)2-3-9(12)15/h2-7H,1H3,(H,16,17)
InChIKeyFCUHKYPFSXNZFO-UHFFFAOYSA-N
XLogP4.53
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylate
CID 79084422
5-[1-(4-bromophenoxy)ethyl]furan-2-carboxylic acid
CID 22684931
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid
CID 20984623
5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 20984610
methyl 5-[1-(4-bromo-2-methylphenoxy)ethyl]furan-2-carboxylate
CID 79084765
5-[1-(2-methylsulfanylphenoxy)ethyl]furan-2-carboxylic acid
CID 79083816
5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 20985835
5-[1-(4-fluorophenoxy)ethyl]furan-2-carboxylic acid
CID 20993514
5-[1-(3-propan-2-ylphenoxy)ethyl]furan-2-carboxylic acid
CID 20988808
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
5-[1-(4-ethoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 22680826

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid (CID 79084510) is 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid is CC(Oc1cc(Br)ccc1Cl)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid?
The InChIKey is FCUHKYPFSXNZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO4/c1-7(10-4-5-11(19-10)13(16)17)18-12-6-8(14)2-3-9(12)15/h2-7H,1H3,(H,16,17).
What are the key properties of 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid?
5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid has a molecular weight of 345.58 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).