3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid

C17H13ClO3 — CID 67797500

IUPAC3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid
SMILESCc1cc(C)c2c(C(=O)O)oc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H13ClO3/c1-9-7-10(2)14-13(8-9)15(21-16(14)17(19)20)11-3-5-12(18)6-4-11/h3-8H,1-2H3,(H,19,20)
InChIKeyOBVUEXNXOQLDQE-UHFFFAOYSA-N
MW300.74 g/mol
LogP5.07
Rot. Bonds2

About 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid

3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid (PubChem CID 67797500) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid
PubChem CID67797500
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid
SMILESCc1cc(C)c2c(C(=O)O)oc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H13ClO3/c1-9-7-10(2)14-13(8-9)15(21-16(14)17(19)20)11-3-5-12(18)6-4-11/h3-8H,1-2H3,(H,19,20)
InChIKeyOBVUEXNXOQLDQE-UHFFFAOYSA-N
XLogP5.07
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.74
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid (CID 67797500) is 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid is Cc1cc(C)c2c(C(=O)O)oc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid?
The InChIKey is OBVUEXNXOQLDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-9-7-10(2)14-13(8-9)15(21-16(14)17(19)20)11-3-5-12(18)6-4-11/h3-8H,1-2H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid?
3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid has a molecular weight of 300.74 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid is sourced from PubChem (CID 67797500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).