5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid

C16H11ClO3 — CID 67797689

IUPAC5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid
SMILESCc1ccc(-c2oc(C(=O)O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H11ClO3/c1-9-2-4-10(5-3-9)14-13-8-11(17)6-7-12(13)15(20-14)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyHXHUSLCAIQEVKC-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.76
Rot. Bonds2

About 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid

5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid (PubChem CID 67797689) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid
PubChem CID67797689
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid
SMILESCc1ccc(-c2oc(C(=O)O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H11ClO3/c1-9-2-4-10(5-3-9)14-13-8-11(17)6-7-12(13)15(20-14)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyHXHUSLCAIQEVKC-UHFFFAOYSA-N
XLogP4.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid?
The IUPAC name of 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid (CID 67797689) is 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid?
The canonical SMILES for 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid is Cc1ccc(-c2oc(C(=O)O)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid?
The InChIKey is HXHUSLCAIQEVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-9-2-4-10(5-3-9)14-13-8-11(17)6-7-12(13)15(20-14)16(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid?
5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid has a molecular weight of 286.71 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid is sourced from PubChem (CID 67797689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).