3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid

C14H16O5 — CID 43120654

IUPAC3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCCOCCOCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C14H16O5/c1-2-17-7-8-18-9-11-10-5-3-4-6-12(10)19-13(11)14(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyKZONVVJSNJMIMI-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.68
Rot. Bonds7

About 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid

3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 43120654) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID43120654
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCCOCCOCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C14H16O5/c1-2-17-7-8-18-9-11-10-5-3-4-6-12(10)19-13(11)14(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyKZONVVJSNJMIMI-UHFFFAOYSA-N
XLogP2.68
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 62381602
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
3-(piperidin-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 83211376
3-[(4-fluorophenoxy)methyl]-1-benzofuran-2-carboxylic acid
CID 28943189
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
(4-methoxycarbonylphenyl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660302
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8600681
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid (CID 43120654) is 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid is CCOCCOCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is KZONVVJSNJMIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-17-7-8-18-9-11-10-5-3-4-6-12(10)19-13(11)14(15)16/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid?
3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 43120654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).