6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid

C20H21NO6 — CID 57289542

IUPAC6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid
SMILESCCCN(CCOc1ccc2cc(C(=O)O)oc2c1)c1cccc(O)c1O
InChIInChI=1S/C20H21NO6/c1-2-8-21(15-4-3-5-16(22)19(15)23)9-10-26-14-7-6-13-11-18(20(24)25)27-17(13)12-14/h3-7,11-12,22-23H,2,8-10H2,1H3,(H,24,25)
InChIKeyVBXJWPGCSBVSMW-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.84
Rot. Bonds8

About 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid

6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid (PubChem CID 57289542) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid
PubChem CID57289542
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid
SMILESCCCN(CCOc1ccc2cc(C(=O)O)oc2c1)c1cccc(O)c1O
InChIInChI=1S/C20H21NO6/c1-2-8-21(15-4-3-5-16(22)19(15)23)9-10-26-14-7-6-13-11-18(20(24)25)27-17(13)12-14/h3-7,11-12,22-23H,2,8-10H2,1H3,(H,24,25)
InChIKeyVBXJWPGCSBVSMW-UHFFFAOYSA-N
XLogP3.84
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
1-(6-ethoxy-1-benzofuran-2-yl)ethanone
CID 146562669
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078
2-(2,3-dihydroxy-N-propylanilino)acetaldehyde
CID 174927944
2-[2-naphthalen-2-yloxyethyl(propyl)amino]acetic acid
CID 61007729
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
3-acetyl-7-butoxychromen-2-one
CID 166072598
7-ethoxy-1-oxoisochromene-3-carboxylic acid
CID 165441144

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid (CID 57289542) is 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid is CCCN(CCOc1ccc2cc(C(=O)O)oc2c1)c1cccc(O)c1O.
What is the InChIKey of 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid?
The InChIKey is VBXJWPGCSBVSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-2-8-21(15-4-3-5-16(22)19(15)23)9-10-26-14-7-6-13-11-18(20(24)25)27-17(13)12-14/h3-7,11-12,22-23H,2,8-10H2,1H3,(H,24,25).
What are the key properties of 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid?
6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 57289542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).