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

C20H22F2NO6P — CID 122383106

IUPAC(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
SMILESCCOP(=O)(OCC)[C@@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C20H22F2NO6P/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
InChIKeyOVJUCXOZXKJNRK-UYAOXDASSA-N
MW441.37 g/mol
LogP5.00
Rot. Bonds11

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

(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one (PubChem CID 122383106) has the molecular formula C20H22F2NO6P and a molecular weight of 441.37 g/mol. Its IUPAC name is (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
PubChem CID122383106
Molecular FormulaC20H22F2NO6P
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
SMILESCCOP(=O)(OCC)[C@@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C20H22F2NO6P/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
InChIKeyOVJUCXOZXKJNRK-UYAOXDASSA-N
XLogP5.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.00
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)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one
CID 122383108
diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 102577766
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399
4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
CID 122386457
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
The IUPAC name of (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one (CID 122383106) is (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one.
What is the SMILES notation for (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
The canonical SMILES for (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one is CCOP(=O)(OCC)[C@@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
The InChIKey is OVJUCXOZXKJNRK-UYAOXDASSA-N. The full InChI is InChI=1S/C20H22F2NO6P/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)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one has a molecular weight of 441.37 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 122383106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).