1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate

C22H14O8 — CID 87610326

IUPAC1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccccc1)c1ccccc1O
InChIInChI=1S/C13H10O3.C9H4O5/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-9,14H;1-3H,(H,10,11)
InChIKeyQPIKCUSLUKWUEA-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.31
Rot. Bonds3

About 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate

1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate (PubChem CID 87610326) has the molecular formula C22H14O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
PubChem CID87610326
Molecular FormulaC22H14O8
Molecular Weight406.35 g/mol
Exact Mass406.07
IUPAC Name1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccccc1)c1ccccc1O
InChIInChI=1S/C13H10O3.C9H4O5/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-9,14H;1-3H,(H,10,11)
InChIKeyQPIKCUSLUKWUEA-UHFFFAOYSA-N
XLogP3.31
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
CID 161221289
2-hydroxybenzoic acid;phenyl 2-hydroxybenzoate;phenylmercury
CID 174770539
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 88695752
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
(3-hydroxyphenyl) benzoate;phenyl 2-hydroxybenzoate
CID 66771976
4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
CID 142735073
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate (CID 87610326) is 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate is O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccccc1)c1ccccc1O.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate?
The InChIKey is QPIKCUSLUKWUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.C9H4O5/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-9,14H;1-3H,(H,10,11).
What are the key properties of 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate?
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate has a molecular weight of 406.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate is sourced from PubChem (CID 87610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).