2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid

C21H16O4 — CID 166402847

IUPAC2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1cccc(-c2ccc3c(c2)OCC3)c1
InChIInChI=1S/C21H16O4/c22-21(23)18-6-1-2-7-19(18)25-17-5-3-4-15(12-17)16-9-8-14-10-11-24-20(14)13-16/h1-9,12-13H,10-11H2,(H,22,23)
InChIKeyVYABQOVUWWWORO-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.78
Rot. Bonds4

About 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid

2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid (PubChem CID 166402847) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid
PubChem CID166402847
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1cccc(-c2ccc3c(c2)OCC3)c1
InChIInChI=1S/C21H16O4/c22-21(23)18-6-1-2-7-19(18)25-17-5-3-4-15(12-17)16-9-8-14-10-11-24-20(14)13-16/h1-9,12-13H,10-11H2,(H,22,23)
InChIKeyVYABQOVUWWWORO-UHFFFAOYSA-N
XLogP4.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenyl]acetic acid
CID 155498945
2-phenoxy-4-phenylbenzoic acid
CID 139966972
2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 4133179
2-(3-formylphenoxy)benzoic acid
CID 87842152
2,3-dihydro-1-benzofuran-6-yl benzoate
CID 90777850
5-fluoro-2-(3-phenylphenoxy)benzamide
CID 171776935
benzoic acid;2-phenoxybenzoic acid
CID 160712085
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]propanamide
CID 95188787
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
2-(4-nitrophenoxy)benzoic acid
CID 139059188

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid (CID 166402847) is 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid is O=C(O)c1ccccc1Oc1cccc(-c2ccc3c(c2)OCC3)c1.
What is the InChIKey of 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid?
The InChIKey is VYABQOVUWWWORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c22-21(23)18-6-1-2-7-19(18)25-17-5-3-4-15(12-17)16-9-8-14-10-11-24-20(14)13-16/h1-9,12-13H,10-11H2,(H,22,23).
What are the key properties of 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid?
2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid is sourced from PubChem (CID 166402847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).