[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate

C21H16FNO4 — CID 7776482

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccccn1
InChIInChI=1S/C21H16FNO4/c22-17-10-15(12-25-20(24)18-8-4-5-9-23-18)19-16(11-17)13-26-21(27-19)14-6-2-1-3-7-14/h1-11,21H,12-13H2/t21-/m0/s1
InChIKeyTXDFXHRHOHZYMX-NRFANRHFSA-N
MW365.36 g/mol
LogP4.19
Rot. Bonds4

About [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate (PubChem CID 7776482) has the molecular formula C21H16FNO4 and a molecular weight of 365.36 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate
PubChem CID7776482
Molecular FormulaC21H16FNO4
Molecular Weight365.36 g/mol
Exact Mass365.11
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccccn1
InChIInChI=1S/C21H16FNO4/c22-17-10-15(12-25-20(24)18-8-4-5-9-23-18)19-16(11-17)13-26-21(27-19)14-6-2-1-3-7-14/h1-11,21H,12-13H2/t21-/m0/s1
InChIKeyTXDFXHRHOHZYMX-NRFANRHFSA-N
XLogP4.19
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate
CID 8905600
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950137
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
CID 3916170
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
CID 8661298
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
CID 9454718
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578281
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2R)-2-benzamidopropanoate
CID 2568116
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
CID 8568083
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
CID 8531939
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate (CID 7776482) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate is O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccccn1.
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate?
The InChIKey is TXDFXHRHOHZYMX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16FNO4/c22-17-10-15(12-25-20(24)18-8-4-5-9-23-18)19-16(11-17)13-26-21(27-19)14-6-2-1-3-7-14/h1-11,21H,12-13H2/t21-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate is sourced from PubChem (CID 7776482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).