4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid

C22H12O7 — CID 15520074

IUPAC4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)cc1
InChIInChI=1S/C22H12O7/c23-19(14-5-10-17-18(11-14)22(27)29-21(17)26)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)20(24)25/h1-11H,(H,24,25)
InChIKeyGLPGXVVJWHEZCO-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.72
Rot. Bonds5

About 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid

4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid (PubChem CID 15520074) has the molecular formula C22H12O7 and a molecular weight of 388.33 g/mol. Its IUPAC name is 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid
PubChem CID15520074
Molecular FormulaC22H12O7
Molecular Weight388.33 g/mol
Exact Mass388.06
IUPAC Name4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)cc1
InChIInChI=1S/C22H12O7/c23-19(14-5-10-17-18(11-14)22(27)29-21(17)26)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)20(24)25/h1-11H,(H,24,25)
InChIKeyGLPGXVVJWHEZCO-UHFFFAOYSA-N
XLogP3.72
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid?
The IUPAC name of 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid (CID 15520074) is 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid?
The canonical SMILES for 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)cc1.
What is the InChIKey of 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid?
The InChIKey is GLPGXVVJWHEZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O7/c23-19(14-5-10-17-18(11-14)22(27)29-21(17)26)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)20(24)25/h1-11H,(H,24,25).
What are the key properties of 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid?
4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid has a molecular weight of 388.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid is sourced from PubChem (CID 15520074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).