4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid

C19H12O8 — CID 10981445

IUPAC4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2cccc(OCOc3cccc4occ(C(=O)O)c34)c12
InChIInChI=1S/C19H12O8/c20-18(21)10-7-24-12-3-1-5-14(16(10)12)26-9-27-15-6-2-4-13-17(15)11(8-25-13)19(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKeyPSXPIUFKFUJGAY-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.99
Rot. Bonds6

About 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid

4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid (PubChem CID 10981445) has the molecular formula C19H12O8 and a molecular weight of 368.30 g/mol. Its IUPAC name is 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid
PubChem CID10981445
Molecular FormulaC19H12O8
Molecular Weight368.30 g/mol
Exact Mass368.05
IUPAC Name4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2cccc(OCOc3cccc4occ(C(=O)O)c34)c12
InChIInChI=1S/C19H12O8/c20-18(21)10-7-24-12-3-1-5-14(16(10)12)26-9-27-15-6-2-4-13-17(15)11(8-25-13)19(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKeyPSXPIUFKFUJGAY-UHFFFAOYSA-N
XLogP3.99
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylpropoxy)-4-oxochromene-3-carboxylic acid
CID 46703349
3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid
CID 117170500
3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
3-(methoxymethyl)-1-benzofuran-4-carboxylic acid
CID 117170513
1-(1-benzofuran-3-yl)-2-(2-iodophenoxy)ethanone
CID 62032360
3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
CID 117170514
ethyl 4-methyl-1-benzofuran-3-carboxylate
CID 175669045
3-(4-methoxy-1-benzofuran-3-yl)butanoic acid
CID 117119216
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
5-ethoxy-4-oxochromene-3-carbonitrile
CID 82047716
4-chloro-6-methyl-1-benzofuran-3-carboxylic acid
CID 165469248
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid (CID 10981445) is 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid is O=C(O)c1coc2cccc(OCOc3cccc4occ(C(=O)O)c34)c12.
What is the InChIKey of 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid?
The InChIKey is PSXPIUFKFUJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O8/c20-18(21)10-7-24-12-3-1-5-14(16(10)12)26-9-27-15-6-2-4-13-17(15)11(8-25-13)19(22)23/h1-8H,9H2,(H,20,21)(H,22,23).
What are the key properties of 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid?
4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid has a molecular weight of 368.30 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 10981445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).