3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid

C16H12O5 — CID 117170500

IUPAC3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2occ(COc3ccccc3O)c12
InChIInChI=1S/C16H12O5/c17-12-5-1-2-6-13(12)20-8-10-9-21-14-7-3-4-11(15(10)14)16(18)19/h1-7,9,17H,8H2,(H,18,19)
InChIKeyPIESGTKQNNGPIL-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.42
Rot. Bonds4

About 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid

3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid (PubChem CID 117170500) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid
PubChem CID117170500
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2occ(COc3ccccc3O)c12
InChIInChI=1S/C16H12O5/c17-12-5-1-2-6-13(12)20-8-10-9-21-14-7-3-4-11(15(10)14)16(18)19/h1-7,9,17H,8H2,(H,18,19)
InChIKeyPIESGTKQNNGPIL-UHFFFAOYSA-N
XLogP3.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-benzofuran-3-yl)methoxy]phenol
CID 117170357
3-(methoxymethyl)-1-benzofuran-4-carboxylic acid
CID 117170513
3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
CID 117170514
5-hydroxy-2-[(2-hydroxyphenoxy)methyl]benzoic acid
CID 117221103
4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid
CID 10981445
[3-[(2-methoxyphenoxy)methyl]-1-benzofuran-4-yl]methanamine
CID 117170223
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
4-bromo-3-(phenoxymethyl)-1-benzofuran
CID 117170327
2-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62698186
5-(2-methylpropoxy)-4-oxochromene-3-carboxylic acid
CID 46703349

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid?
The IUPAC name of 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid (CID 117170500) is 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid is O=C(O)c1cccc2occ(COc3ccccc3O)c12.
What is the InChIKey of 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid?
The InChIKey is PIESGTKQNNGPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c17-12-5-1-2-6-13(12)20-8-10-9-21-14-7-3-4-11(15(10)14)16(18)19/h1-7,9,17H,8H2,(H,18,19).
What are the key properties of 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid?
3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 117170500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).