6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one

C17H17BClFO4 — CID 171110287

IUPAC6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one
SMILESCC1(C)OB(C(F)=Cc2coc3ccc(Cl)cc3c2=O)OC1(C)C
InChIInChI=1S/C17H17BClFO4/c1-16(2)17(3,4)24-18(23-16)14(20)7-10-9-22-13-6-5-11(19)8-12(13)15(10)21/h5-9H,1-4H3
InChIKeySNFYZGFIHMIIQT-UHFFFAOYSA-N
MW350.58 g/mol
LogP4.39
Rot. Bonds2

About 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one

6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one (PubChem CID 171110287) has the molecular formula C17H17BClFO4 and a molecular weight of 350.58 g/mol. Its IUPAC name is 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one
PubChem CID171110287
Molecular FormulaC17H17BClFO4
Molecular Weight350.58 g/mol
Exact Mass350.09
IUPAC Name6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one
SMILESCC1(C)OB(C(F)=Cc2coc3ccc(Cl)cc3c2=O)OC1(C)C
InChIInChI=1S/C17H17BClFO4/c1-16(2)17(3,4)24-18(23-16)14(20)7-10-9-22-13-6-5-11(19)8-12(13)15(10)21/h5-9H,1-4H3
InChIKeySNFYZGFIHMIIQT-UHFFFAOYSA-N
XLogP4.39
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate
CID 15625837
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 10641700
2-[2-(2-chloro-3-fluoro-6-iodophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111191
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110990
2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
CID 171111222
6-chloro-3-(4-fluoro-3-methylphenyl)chromen-4-one
CID 24720654
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one?
The IUPAC name of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one (CID 171110287) is 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one.
What is the SMILES notation for 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one?
The canonical SMILES for 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one is CC1(C)OB(C(F)=Cc2coc3ccc(Cl)cc3c2=O)OC1(C)C.
What is the InChIKey of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one?
The InChIKey is SNFYZGFIHMIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BClFO4/c1-16(2)17(3,4)24-18(23-16)14(20)7-10-9-22-13-6-5-11(19)8-12(13)15(10)21/h5-9H,1-4H3.
What are the key properties of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one?
6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one has a molecular weight of 350.58 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one is sourced from PubChem (CID 171110287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).