4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one

C25H23FO4 — CID 7643282

IUPAC4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C25H23FO4/c1-17(27)7-8-18-9-11-23(12-10-18)28-15-20-13-22(26)14-21-16-29-25(30-24(20)21)19-5-3-2-4-6-19/h2-6,9-14,25H,7-8,15-16H2,1H3/t25-/m0/s1
InChIKeyMYNBWXPOIMCMJR-VWLOTQADSA-N
MW406.45 g/mol
LogP5.53
Rot. Bonds7

About 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one

4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one (PubChem CID 7643282) has the molecular formula C25H23FO4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one
PubChem CID7643282
Molecular FormulaC25H23FO4
Molecular Weight406.45 g/mol
Exact Mass406.16
IUPAC Name4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C25H23FO4/c1-17(27)7-8-18-9-11-23(12-10-18)28-15-20-13-22(26)14-21-16-29-25(30-24(20)21)19-5-3-2-4-6-19/h2-6,9-14,25H,7-8,15-16H2,1H3/t25-/m0/s1
InChIKeyMYNBWXPOIMCMJR-VWLOTQADSA-N
XLogP5.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
CID 7816926
(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 (2R)-2-benzamidopropanoate
CID 2568116
[(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 pyridine-2-carboxylate
CID 7776482
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
CID 8531939
[(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 (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde
CID 7612353
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219
[(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-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
CID 9492647

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one (CID 7643282) is 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1.
What is the InChIKey of 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one?
The InChIKey is MYNBWXPOIMCMJR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23FO4/c1-17(27)7-8-18-9-11-23(12-10-18)28-15-20-13-22(26)14-21-16-29-25(30-24(20)21)19-5-3-2-4-6-19/h2-6,9-14,25H,7-8,15-16H2,1H3/t25-/m0/s1.
What are the key properties of 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one?
4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one has a molecular weight of 406.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 7643282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).