5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid

C16H8O6 — CID 88871922

IUPAC5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid
SMILESO=Cc1ccc(-c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O
InChIInChI=1S/C16H8O6/c17-7-10-2-1-8(5-12(10)14(18)19)9-3-4-11-13(6-9)16(21)22-15(11)20/h1-7H,(H,18,19)
InChIKeyJRRXTORIYUZAGW-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.17
Rot. Bonds3

About 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid

5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid (PubChem CID 88871922) has the molecular formula C16H8O6 and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid
PubChem CID88871922
Molecular FormulaC16H8O6
Molecular Weight296.23 g/mol
Exact Mass296.03
IUPAC Name5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid
SMILESO=Cc1ccc(-c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O
InChIInChI=1S/C16H8O6/c17-7-10-2-1-8(5-12(10)14(18)19)9-3-4-11-13(6-9)16(21)22-15(11)20/h1-7H,(H,18,19)
InChIKeyJRRXTORIYUZAGW-UHFFFAOYSA-N
XLogP2.17
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid
CID 163488351
10-formyl-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid
CID 143137573
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
5-cyano-2-formylbenzoic acid
CID 130827836
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 131738135
4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid
CID 58545263
12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 57145576
4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159533939
2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde
CID 174487031
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
CID 170081650

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid?
The IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid (CID 88871922) is 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid.
What is the SMILES notation for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid?
The canonical SMILES for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid is O=Cc1ccc(-c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O.
What is the InChIKey of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid?
The InChIKey is JRRXTORIYUZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O6/c17-7-10-2-1-8(5-12(10)14(18)19)9-3-4-11-13(6-9)16(21)22-15(11)20/h1-7H,(H,18,19).
What are the key properties of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid?
5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid has a molecular weight of 296.23 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid is sourced from PubChem (CID 88871922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).