(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one

C20H15F4NO3 — CID 68726541

IUPAC(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C(\c1ccc(F)cc1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H15F4NO3/c21-15-8-6-14(7-9-15)17(20(22,23)24)11-18(26)25-16(12-28-19(25)27)10-13-4-2-1-3-5-13/h1-9,11,16H,10,12H2/b17-11+/t16-/m0/s1
InChIKeyXOXRZKGDWGKCLJ-KTZOAPACSA-N
MW393.34 g/mol
LogP4.36
Rot. Bonds4

About (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 68726541) has the molecular formula C20H15F4NO3 and a molecular weight of 393.34 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID68726541
Molecular FormulaC20H15F4NO3
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Name(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C(\c1ccc(F)cc1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H15F4NO3/c21-15-8-6-14(7-9-15)17(20(22,23)24)11-18(26)25-16(12-28-19(25)27)10-13-4-2-1-3-5-13/h1-9,11,16H,10,12H2/b17-11+/t16-/m0/s1
InChIKeyXOXRZKGDWGKCLJ-KTZOAPACSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
5-benzyl-1,6-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(4-fluorophenyl)methyl]hex-2-ene-1,6-dione
CID 123489448
(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
CID 123710125

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one (CID 68726541) is (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C(\c1ccc(F)cc1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is XOXRZKGDWGKCLJ-KTZOAPACSA-N. The full InChI is InChI=1S/C20H15F4NO3/c21-15-8-6-14(7-9-15)17(20(22,23)24)11-18(26)25-16(12-28-19(25)27)10-13-4-2-1-3-5-13/h1-9,11,16H,10,12H2/b17-11+/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 393.34 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68726541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).