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

C21H12O7 — CID 142735073

IUPAC4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(Oc3ccc4c(c3)C(=O)OC4=O)c2)cc1
InChIInChI=1S/C21H12O7/c22-19(23)12-4-6-13(7-5-12)26-14-2-1-3-15(10-14)27-16-8-9-17-18(11-16)21(25)28-20(17)24/h1-11H,(H,22,23)
InChIKeyQRRDSIAHDSLEII-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.28
Rot. Bonds5

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

4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid (PubChem CID 142735073) has the molecular formula C21H12O7 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
PubChem CID142735073
Molecular FormulaC21H12O7
Molecular Weight376.32 g/mol
Exact Mass376.06
IUPAC Name4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(Oc3ccc4c(c3)C(=O)OC4=O)c2)cc1
InChIInChI=1S/C21H12O7/c22-19(23)12-4-6-13(7-5-12)26-14-2-1-3-15(10-14)27-16-8-9-17-18(11-16)21(25)28-20(17)24/h1-11H,(H,22,23)
InChIKeyQRRDSIAHDSLEII-UHFFFAOYSA-N
XLogP4.28
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.28
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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Related Compounds

5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
CID 101232530
5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione
CID 10874832
4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid
CID 90141113
4-[3-(3-hydroxyphenoxy)phenoxy]benzoic acid
CID 10426260
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 155092283
5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione
CID 102003983
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
CID 20584029
5-[(1,3-dihydroxy-1,3-dihydro-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
CID 145140801
5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 20688254

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid?
The IUPAC name of 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid (CID 142735073) is 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2cccc(Oc3ccc4c(c3)C(=O)OC4=O)c2)cc1.
What is the InChIKey of 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid?
The InChIKey is QRRDSIAHDSLEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O7/c22-19(23)12-4-6-13(7-5-12)26-14-2-1-3-15(10-14)27-16-8-9-17-18(11-16)21(25)28-20(17)24/h1-11H,(H,22,23).
What are the key properties of 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid?
4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid has a molecular weight of 376.32 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid is sourced from PubChem (CID 142735073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).