3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile

C20H16N2O3 — CID 68917235

IUPAC3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C20H16N2O3/c21-13-17-8-4-7-16(11-17)9-10-19(23)22-18(14-25-20(22)24)12-15-5-2-1-3-6-15/h1-11,18H,12,14H2/b10-9+/t18-/m0/s1
InChIKeyFWYOESNROVWBFX-BBVFFXRHSA-N
MW332.36 g/mol
LogP3.16
Rot. Bonds4

About 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 68917235) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID68917235
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C20H16N2O3/c21-13-17-8-4-7-16(11-17)9-10-19(23)22-18(14-25-20(22)24)12-15-5-2-1-3-6-15/h1-11,18H,12,14H2/b10-9+/t18-/m0/s1
InChIKeyFWYOESNROVWBFX-BBVFFXRHSA-N
XLogP3.16
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 67211799
(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 91059689
(4R)-4-benzyl-3-[3-(3,4-dichlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68873147
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 138666361
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
(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
(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 102459011
(4S)-4-benzyl-3-[(E)-3-(3-methylimidazol-4-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 171755865

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile (CID 68917235) is 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1cccc(/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is FWYOESNROVWBFX-BBVFFXRHSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-13-17-8-4-7-16(11-17)9-10-19(23)22-18(14-25-20(22)24)12-15-5-2-1-3-6-15/h1-11,18H,12,14H2/b10-9+/t18-/m0/s1.
What are the key properties of 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 68917235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).