2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid

C16H12O4 — CID 117172434

IUPAC2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(COc3ccccc3)cc12
InChIInChI=1S/C16H12O4/c17-16(18)13-7-4-8-15-14(13)9-12(20-15)10-19-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,18)
InChIKeyZMUGFFJSYUXPAN-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.71
Rot. Bonds4

About 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid

2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid (PubChem CID 117172434) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid
PubChem CID117172434
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(COc3ccccc3)cc12
InChIInChI=1S/C16H12O4/c17-16(18)13-7-4-8-15-14(13)9-12(20-15)10-19-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,18)
InChIKeyZMUGFFJSYUXPAN-UHFFFAOYSA-N
XLogP3.71
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid (CID 117172434) is 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid is O=C(O)c1cccc2oc(COc3ccccc3)cc12.
What is the InChIKey of 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid?
The InChIKey is ZMUGFFJSYUXPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-16(18)13-7-4-8-15-14(13)9-12(20-15)10-19-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,18).
What are the key properties of 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid?
2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 117172434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).