(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one

C24H24ClNO3Si — CID 71546621

IUPAC(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one
SMILESC[Si](C)(C(=O)[C@H](c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H24ClNO3Si/c1-30(2,21-14-7-4-8-15-21)24(27)23(18-10-5-3-6-11-18)22(17-26(28)29)19-12-9-13-20(25)16-19/h3-16,22-23H,17H2,1-2H3/t22-,23+/m0/s1
InChIKeyHEXWZPKFSNFZLM-XZOQPEGZSA-N
MW438.00 g/mol
LogP5.21
Rot. Bonds8

About (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one

(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one (PubChem CID 71546621) has the molecular formula C24H24ClNO3Si and a molecular weight of 438.00 g/mol. Its IUPAC name is (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one
PubChem CID71546621
Molecular FormulaC24H24ClNO3Si
Molecular Weight438.00 g/mol
Exact Mass437.12
IUPAC Name(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one
SMILESC[Si](C)(C(=O)[C@H](c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H24ClNO3Si/c1-30(2,21-14-7-4-8-15-21)24(27)23(18-10-5-3-6-11-18)22(17-26(28)29)19-12-9-13-20(25)16-19/h3-16,22-23H,17H2,1-2H3/t22-,23+/m0/s1
InChIKeyHEXWZPKFSNFZLM-XZOQPEGZSA-N
XLogP5.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
[1-(3-chlorophenyl)-2-nitroethoxy]-triethylsilane
CID 22021350
1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
CID 698172
1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
CID 101125735
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 1189539
2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
CID 54590276
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one?
The IUPAC name of (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one (CID 71546621) is (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one.
What is the SMILES notation for (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one?
The canonical SMILES for (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one is C[Si](C)(C(=O)[C@H](c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one?
The InChIKey is HEXWZPKFSNFZLM-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H24ClNO3Si/c1-30(2,21-14-7-4-8-15-21)24(27)23(18-10-5-3-6-11-18)22(17-26(28)29)19-12-9-13-20(25)16-19/h3-16,22-23H,17H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one?
(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one has a molecular weight of 438.00 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one is sourced from PubChem (CID 71546621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).