(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one

C20H22BrFNO6P — CID 122383108

IUPAC(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one
SMILESCCOP(=O)(OCC)[C@@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C20H22BrFNO6P/c1-3-28-30(27,29-4-2)20(22,19(24)16-8-6-5-7-9-16)18(14-23(25)26)15-10-12-17(21)13-11-15/h5-13,18H,3-4,14H2,1-2H3/t18-,20-/m1/s1
InChIKeyHUYJMRYAUTYILQ-UYAOXDASSA-N
MW502.27 g/mol
LogP5.62
Rot. Bonds11

About (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one

(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one (PubChem CID 122383108) has the molecular formula C20H22BrFNO6P and a molecular weight of 502.27 g/mol. Its IUPAC name is (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one
PubChem CID122383108
Molecular FormulaC20H22BrFNO6P
Molecular Weight502.27 g/mol
Exact Mass501.04
IUPAC Name(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one
SMILESCCOP(=O)(OCC)[C@@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C20H22BrFNO6P/c1-3-28-30(27,29-4-2)20(22,19(24)16-8-6-5-7-9-16)18(14-23(25)26)15-10-12-17(21)13-11-15/h5-13,18H,3-4,14H2,1-2H3/t18-,20-/m1/s1
InChIKeyHUYJMRYAUTYILQ-UYAOXDASSA-N
XLogP5.62
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.27
LogP ≤ 55.62
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 122383106
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399
1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol
CID 163325177
4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
CID 122386457
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
CID 102443395
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
CID 142751403
diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 102577766
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one?
The IUPAC name of (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one (CID 122383108) is (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one.
What is the SMILES notation for (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one?
The canonical SMILES for (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one is CCOP(=O)(OCC)[C@@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one?
The InChIKey is HUYJMRYAUTYILQ-UYAOXDASSA-N. The full InChI is InChI=1S/C20H22BrFNO6P/c1-3-28-30(27,29-4-2)20(22,19(24)16-8-6-5-7-9-16)18(14-23(25)26)15-10-12-17(21)13-11-15/h5-13,18H,3-4,14H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one?
(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one has a molecular weight of 502.27 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 122383108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).