3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid

C21H16O3 — CID 71545165

IUPAC3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CCc1cccc2ccccc12
InChIInChI=1S/C21H16O3/c22-21(23)20-18(17-10-3-4-11-19(17)24-20)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,22,23)
InChIKeyIRIRYEAKZCFSIR-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.07
Rot. Bonds4

About 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid

3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 71545165) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid
PubChem CID71545165
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CCc1cccc2ccccc12
InChIInChI=1S/C21H16O3/c22-21(23)20-18(17-10-3-4-11-19(17)24-20)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,22,23)
InChIKeyIRIRYEAKZCFSIR-UHFFFAOYSA-N
XLogP5.07
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
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-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid (CID 71545165) is 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CCc1cccc2ccccc12.
What is the InChIKey of 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is IRIRYEAKZCFSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c22-21(23)20-18(17-10-3-4-11-19(17)24-20)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,22,23).
What are the key properties of 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid?
3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 71545165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).