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

C23H18F2O4 — CID 8661298

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
SMILESO=C(Cc1ccccc1F)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C23H18F2O4/c24-19-10-17(13-27-21(26)12-16-8-4-5-9-20(16)25)22-18(11-19)14-28-23(29-22)15-6-2-1-3-7-15/h1-11,23H,12-14H2/t23-/m0/s1
InChIKeyLDXBZXLEMWJUDN-QHCPKHFHSA-N
MW396.39 g/mol
LogP4.86
Rot. Bonds5

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

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate (PubChem CID 8661298) has the molecular formula C23H18F2O4 and a molecular weight of 396.39 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
PubChem CID8661298
Molecular FormulaC23H18F2O4
Molecular Weight396.39 g/mol
Exact Mass396.12
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
SMILESO=C(Cc1ccccc1F)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C23H18F2O4/c24-19-10-17(13-27-21(26)12-16-8-4-5-9-20(16)25)22-18(11-19)14-28-23(29-22)15-6-2-1-3-7-15/h1-11,23H,12-14H2/t23-/m0/s1
InChIKeyLDXBZXLEMWJUDN-QHCPKHFHSA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
CID 8531939
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
CID 3916170
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate
CID 7776482
[(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 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950137
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
CID 9454718
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate
CID 8905600
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41167131
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219
4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one
CID 7643282

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate (CID 8661298) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate is O=C(Cc1ccccc1F)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2.
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate?
The InChIKey is LDXBZXLEMWJUDN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18F2O4/c24-19-10-17(13-27-21(26)12-16-8-4-5-9-20(16)25)22-18(11-19)14-28-23(29-22)15-6-2-1-3-7-15/h1-11,23H,12-14H2/t23-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate has a molecular weight of 396.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 8661298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).