5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid

C12H9ClO3 — CID 4237243

IUPAC5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(-c2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C12H9ClO3/c1-7-9(12(14)15)6-11(16-7)8-4-2-3-5-10(8)13/h2-6H,1H3,(H,14,15)
InChIKeyKJXIJANIURSGHF-UHFFFAOYSA-N
MW236.65 g/mol
LogP3.61
Rot. Bonds2

About 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid

5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid (PubChem CID 4237243) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
PubChem CID4237243
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(-c2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C12H9ClO3/c1-7-9(12(14)15)6-11(16-7)8-4-2-3-5-10(8)13/h2-6H,1H3,(H,14,15)
InChIKeyKJXIJANIURSGHF-UHFFFAOYSA-N
XLogP3.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid (CID 4237243) is 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid is Cc1oc(-c2ccccc2Cl)cc1C(=O)O.
What is the InChIKey of 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is KJXIJANIURSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c1-7-9(12(14)15)6-11(16-7)8-4-2-3-5-10(8)13/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid?
5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 236.65 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 4237243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).