(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

C20H16F3NO3 — CID 170696045

IUPAC(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)17-9-5-4-8-15(17)10-11-18(25)24-16(13-27-19(24)26)12-14-6-2-1-3-7-14/h1-11,16H,12-13H2/b11-10+/t16-/m0/s1
InChIKeySCPVLUKZDFTDOE-OFAQMXQXSA-N
MW375.35 g/mol
LogP4.31
Rot. Bonds4

About (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 170696045) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID170696045
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)17-9-5-4-8-15(17)10-11-18(25)24-16(13-27-19(24)26)12-14-6-2-1-3-7-14/h1-11,16H,12-13H2/b11-10+/t16-/m0/s1
InChIKeySCPVLUKZDFTDOE-OFAQMXQXSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.31
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
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 126560532
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4S)-4-benzyl-3-[(E)-3-(3-methylimidazol-4-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 171755865
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4R)-4-benzyl-3-[3-(3,4-dichlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68873147
4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 67211799
(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 138666361
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 68917235
(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 91059689

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (CID 170696045) is (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccccc1C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is SCPVLUKZDFTDOE-OFAQMXQXSA-N. The full InChI is InChI=1S/C20H16F3NO3/c21-20(22,23)17-9-5-4-8-15(17)10-11-18(25)24-16(13-27-19(24)26)12-14-6-2-1-3-7-14/h1-11,16H,12-13H2/b11-10+/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 375.35 g/mol, XLogP of 4.31, 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)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 170696045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).