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

C22H16FNO6 — CID 9454718

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16FNO6/c23-17-10-15(12-28-21(25)18-8-4-5-9-19(18)24(26)27)20-16(11-17)13-29-22(30-20)14-6-2-1-3-7-14/h1-11,22H,12-13H2/t22-/m0/s1
InChIKeyMPVXDUXEBFZHNM-QFIPXVFZSA-N
MW409.37 g/mol
LogP4.70
Rot. Bonds5

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

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate (PubChem CID 9454718) has the molecular formula C22H16FNO6 and a molecular weight of 409.37 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
PubChem CID9454718
Molecular FormulaC22H16FNO6
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16FNO6/c23-17-10-15(12-28-21(25)18-8-4-5-9-19(18)24(26)27)20-16(11-17)13-29-22(30-20)14-6-2-1-3-7-14/h1-11,22H,12-13H2/t22-/m0/s1
InChIKeyMPVXDUXEBFZHNM-QFIPXVFZSA-N
XLogP4.70
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(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 pyridine-2-carboxylate
CID 7776482
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578281
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950137
[(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 (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
[(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 (E)-3-thiophen-3-ylprop-2-enoate
CID 8568083
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate (CID 9454718) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate is O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate?
The InChIKey is MPVXDUXEBFZHNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16FNO6/c23-17-10-15(12-28-21(25)18-8-4-5-9-19(18)24(26)27)20-16(11-17)13-29-22(30-20)14-6-2-1-3-7-14/h1-11,22H,12-13H2/t22-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate has a molecular weight of 409.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-nitrobenzoate is sourced from PubChem (CID 9454718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).