(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C24H20BrNO4 — CID 102063290

IUPAC(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1C(=O)[C@@H](Br)[C@@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20BrNO4/c25-21(22(27)19-13-11-17(12-14-19)16-7-3-1-4-8-16)23(28)26-20(15-30-24(26)29)18-9-5-2-6-10-18/h1-14,20-22,27H,15H2/t20-,21+,22+/m1/s1
InChIKeyKRLQSJSJVWMABI-FSSWDIPSSA-N
MW466.33 g/mol
LogP4.87
Rot. Bonds5

About (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102063290) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102063290
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1C(=O)[C@@H](Br)[C@@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20BrNO4/c25-21(22(27)19-13-11-17(12-14-19)16-7-3-1-4-8-16)23(28)26-20(15-30-24(26)29)18-9-5-2-6-10-18/h1-14,20-22,27H,15H2/t20-,21+,22+/m1/s1
InChIKeyKRLQSJSJVWMABI-FSSWDIPSSA-N
XLogP4.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(2S,3R)-2-bromo-3-(4-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063274
(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15655656
(4R)-3-[(2R,3R)-2-bromo-3-(2-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063279
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
(4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 69371552
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063273
(3S)-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylbutanenitrile
CID 170640420
N-[(1R,2S)-1-chloro-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1-(4-phenylphenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 102213317
3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 123161521

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 102063290) is (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccccc2)N1C(=O)[C@@H](Br)[C@@H](O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KRLQSJSJVWMABI-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H20BrNO4/c25-21(22(27)19-13-11-17(12-14-19)16-7-3-1-4-8-16)23(28)26-20(15-30-24(26)29)18-9-5-2-6-10-18/h1-14,20-22,27H,15H2/t20-,21+,22+/m1/s1.
What are the key properties of (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 466.33 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102063290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).