5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid

C12H9ClO3 — CID 14163672

IUPAC5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccccc2Cl)o1
InChIInChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyYRUPEIZURHOLHV-UHFFFAOYSA-N
MW236.65 g/mol
LogP3.22
Rot. Bonds3

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

5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid (PubChem CID 14163672) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
PubChem CID14163672
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccccc2Cl)o1
InChIInChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyYRUPEIZURHOLHV-UHFFFAOYSA-N
XLogP3.22
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid (CID 14163672) is 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cc2ccccc2Cl)o1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid?
The InChIKey is YRUPEIZURHOLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid?
5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid has a molecular weight of 236.65 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 14163672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).