4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile

C25H24N2O3 — CID 166174291

IUPAC4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile
SMILESCCCCC(=O)C(/C=C/c1ccccc1)=C(\c1ccc(C#N)cc1)N1CCOC1=O
InChIInChI=1S/C25H24N2O3/c1-2-3-9-23(28)22(15-12-19-7-5-4-6-8-19)24(27-16-17-30-25(27)29)21-13-10-20(18-26)11-14-21/h4-8,10-15H,2-3,9,16-17H2,1H3/b15-12+,24-22+
InChIKeyPMBGHMHGYSSANG-GRXRNDOGSA-N
MW400.48 g/mol
LogP5.19
Rot. Bonds8

About 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile

4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile (PubChem CID 166174291) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile
PubChem CID166174291
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile
SMILESCCCCC(=O)C(/C=C/c1ccccc1)=C(\c1ccc(C#N)cc1)N1CCOC1=O
InChIInChI=1S/C25H24N2O3/c1-2-3-9-23(28)22(15-12-19-7-5-4-6-8-19)24(27-16-17-30-25(27)29)21-13-10-20(18-26)11-14-21/h4-8,10-15H,2-3,9,16-17H2,1H3/b15-12+,24-22+
InChIKeyPMBGHMHGYSSANG-GRXRNDOGSA-N
XLogP5.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile (CID 166174291) is 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile is CCCCC(=O)C(/C=C/c1ccccc1)=C(\c1ccc(C#N)cc1)N1CCOC1=O.
What is the InChIKey of 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile?
The InChIKey is PMBGHMHGYSSANG-GRXRNDOGSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-3-9-23(28)22(15-12-19-7-5-4-6-8-19)24(27-16-17-30-25(27)29)21-13-10-20(18-26)11-14-21/h4-8,10-15H,2-3,9,16-17H2,1H3/b15-12+,24-22+.
What are the key properties of 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile?
4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile has a molecular weight of 400.48 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile is sourced from PubChem (CID 166174291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).