9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid

C22H20BFO5 — CID 171112137

IUPAC9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid
SMILESCC1(C)OB(C(F)=C2c3ccccc3C(=O)c3ccc(C(=O)O)cc32)OC1(C)C
InChIInChI=1S/C22H20BFO5/c1-21(2)22(3,4)29-23(28-21)19(24)17-13-7-5-6-8-14(13)18(25)15-10-9-12(20(26)27)11-16(15)17/h5-11H,1-4H3,(H,26,27)
InChIKeyKWMDHIZDHMILRD-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.29
Rot. Bonds2

About 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid

9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid (PubChem CID 171112137) has the molecular formula C22H20BFO5 and a molecular weight of 394.21 g/mol. Its IUPAC name is 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid
PubChem CID171112137
Molecular FormulaC22H20BFO5
Molecular Weight394.21 g/mol
Exact Mass394.14
IUPAC Name9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid
SMILESCC1(C)OB(C(F)=C2c3ccccc3C(=O)c3ccc(C(=O)O)cc32)OC1(C)C
InChIInChI=1S/C22H20BFO5/c1-21(2)22(3,4)29-23(28-21)19(24)17-13-7-5-6-8-14(13)18(25)15-10-9-12(20(26)27)11-16(15)17/h5-11H,1-4H3,(H,26,27)
InChIKeyKWMDHIZDHMILRD-UHFFFAOYSA-N
XLogP4.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one
CID 171112164
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
CID 171112641
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(1-phenylethyl)piperidine
CID 171114588
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523
2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
CID 14470651
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415

Frequently Asked Questions

What is the IUPAC name of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid?
The IUPAC name of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid (CID 171112137) is 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid.
What is the SMILES notation for 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid?
The canonical SMILES for 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid is CC1(C)OB(C(F)=C2c3ccccc3C(=O)c3ccc(C(=O)O)cc32)OC1(C)C.
What is the InChIKey of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid?
The InChIKey is KWMDHIZDHMILRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BFO5/c1-21(2)22(3,4)29-23(28-21)19(24)17-13-7-5-6-8-14(13)18(25)15-10-9-12(20(26)27)11-16(15)17/h5-11H,1-4H3,(H,26,27).
What are the key properties of 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid?
9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid has a molecular weight of 394.21 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid is sourced from PubChem (CID 171112137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).