5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid

C13H11ClO4 — CID 19619628

IUPAC5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1ccc(Cl)c(OCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H11ClO4/c1-8-2-4-10(14)12(6-8)17-7-9-3-5-11(18-9)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyYURXZUYJHBJZNI-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.52
Rot. Bonds4

About 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid

5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 19619628) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID19619628
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1ccc(Cl)c(OCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H11ClO4/c1-8-2-4-10(14)12(6-8)17-7-9-3-5-11(18-9)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyYURXZUYJHBJZNI-UHFFFAOYSA-N
XLogP3.52
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid (CID 19619628) is 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid is Cc1ccc(Cl)c(OCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is YURXZUYJHBJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-8-2-4-10(14)12(6-8)17-7-9-3-5-11(18-9)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid?
5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-methylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 19619628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).