(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine

C21H16FNO5 — CID 7816926

IUPAC(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1ccc(OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C21H16FNO5/c22-17-10-15(12-26-19-8-6-18(7-9-19)23(24)25)20-16(11-17)13-27-21(28-20)14-4-2-1-3-5-14/h1-11,21H,12-13H2/t21-/m0/s1
InChIKeyBHDQFPZRJQYJDK-NRFANRHFSA-N
MW381.36 g/mol
LogP4.92
Rot. Bonds5

About (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine

(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine (PubChem CID 7816926) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine.

Molecular Properties

Compound Name(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
PubChem CID7816926
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1ccc(OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C21H16FNO5/c22-17-10-15(12-26-19-8-6-18(7-9-19)23(24)25)20-16(11-17)13-27-21(28-20)14-4-2-1-3-5-14/h1-11,21H,12-13H2/t21-/m0/s1
InChIKeyBHDQFPZRJQYJDK-NRFANRHFSA-N
XLogP4.92
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
CID 9492647
[(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 5-methylpyrazine-2-carboxylate
CID 7950137
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 98364034
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40942087
1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide
CID 8853718
[(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
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?
The IUPAC name of (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine (CID 7816926) is (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine.
What is the SMILES notation for (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?
The canonical SMILES for (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine is O=[N+]([O-])c1ccc(OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1.
What is the InChIKey of (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?
The InChIKey is BHDQFPZRJQYJDK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16FNO5/c22-17-10-15(12-26-19-8-6-18(7-9-19)23(24)25)20-16(11-17)13-27-21(28-20)14-4-2-1-3-5-14/h1-11,21H,12-13H2/t21-/m0/s1.
What are the key properties of (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?
(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine has a molecular weight of 381.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine is sourced from PubChem (CID 7816926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).