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

C20H16N2O3 — CID 67211799

IUPAC4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H16N2O3/c21-13-17-8-6-15(7-9-17)10-11-19(23)22-18(14-25-20(22)24)12-16-4-2-1-3-5-16/h1-11,18H,12,14H2/t18-/m0/s1
InChIKeyZCQAOYKASYPPSK-SFHVURJKSA-N
MW332.36 g/mol
LogP3.16
Rot. Bonds4

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

4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 67211799) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID67211799
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H16N2O3/c21-13-17-8-6-15(7-9-17)10-11-19(23)22-18(14-25-20(22)24)12-16-4-2-1-3-5-16/h1-11,18H,12,14H2/t18-/m0/s1
InChIKeyZCQAOYKASYPPSK-SFHVURJKSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile (CID 67211799) is 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(C=CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is ZCQAOYKASYPPSK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-13-17-8-6-15(7-9-17)10-11-19(23)22-18(14-25-20(22)24)12-16-4-2-1-3-5-16/h1-11,18H,12,14H2/t18-/m0/s1.
What are the key properties of 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile?
4-[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 4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 67211799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).