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

C17H14O5Si — CID 20584029

IUPAC4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
SMILESC[Si](C)(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H14O5Si/c1-23(2,11-5-3-10(4-6-11)15(18)19)12-7-8-13-14(9-12)17(21)22-16(13)20/h3-9H,1-2H3,(H,18,19)
InChIKeyHACJCJDIUQEKJZ-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.52
Rot. Bonds3

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

4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid (PubChem CID 20584029) has the molecular formula C17H14O5Si and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
PubChem CID20584029
Molecular FormulaC17H14O5Si
Molecular Weight326.38 g/mol
Exact Mass326.06
IUPAC Name4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
SMILESC[Si](C)(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H14O5Si/c1-23(2,11-5-3-10(4-6-11)15(18)19)12-7-8-13-14(9-12)17(21)22-16(13)20/h3-9H,1-2H3,(H,18,19)
InChIKeyHACJCJDIUQEKJZ-UHFFFAOYSA-N
XLogP1.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
4-[dimethyl(phenyl)silyl]benzoic acid
CID 142466925
azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 88694929
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
CID 170852170
4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
CID 142735073
butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 175439389
4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid
CID 90141113
3-[dimethyl(phenyl)silyl]benzoic acid
CID 134100094
3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
CID 89484684
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 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid?
The IUPAC name of 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid (CID 20584029) is 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid?
The canonical SMILES for 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid is C[Si](C)(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid?
The InChIKey is HACJCJDIUQEKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5Si/c1-23(2,11-5-3-10(4-6-11)15(18)19)12-7-8-13-14(9-12)17(21)22-16(13)20/h3-9H,1-2H3,(H,18,19).
What are the key properties of 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid?
4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid is sourced from PubChem (CID 20584029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).