phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone

C25H21NO2Se — CID 139266623

IUPACphenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone
SMILESO=C(c1ccccc1)[C@H]1COC(c2ccccc2[Se]C/C=C/c2ccccc2)=N1
InChIInChI=1S/C25H21NO2Se/c27-24(20-13-5-2-6-14-20)22-18-28-25(26-22)21-15-7-8-16-23(21)29-17-9-12-19-10-3-1-4-11-19/h1-16,22H,17-18H2/b12-9+/t22-/m1/s1
InChIKeyPWYGEIYYMPGWTP-RUCTVCJSSA-N
MW446.41 g/mol
LogP4.18
Rot. Bonds7

About phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone

phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone (PubChem CID 139266623) has the molecular formula C25H21NO2Se and a molecular weight of 446.41 g/mol. Its IUPAC name is phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Namephenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone
PubChem CID139266623
Molecular FormulaC25H21NO2Se
Molecular Weight446.41 g/mol
Exact Mass447.07
IUPAC Namephenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone
SMILESO=C(c1ccccc1)[C@H]1COC(c2ccccc2[Se]C/C=C/c2ccccc2)=N1
InChIInChI=1S/C25H21NO2Se/c27-24(20-13-5-2-6-14-20)22-18-28-25(26-22)21-15-7-8-16-23(21)29-17-9-12-19-10-3-1-4-11-19/h1-16,22H,17-18H2/b12-9+/t22-/m1/s1
InChIKeyPWYGEIYYMPGWTP-RUCTVCJSSA-N
XLogP4.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone?
The IUPAC name of phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone (CID 139266623) is phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone?
The canonical SMILES for phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone is O=C(c1ccccc1)[C@H]1COC(c2ccccc2[Se]C/C=C/c2ccccc2)=N1.
What is the InChIKey of phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone?
The InChIKey is PWYGEIYYMPGWTP-RUCTVCJSSA-N. The full InChI is InChI=1S/C25H21NO2Se/c27-24(20-13-5-2-6-14-20)22-18-28-25(26-22)21-15-7-8-16-23(21)29-17-9-12-19-10-3-1-4-11-19/h1-16,22H,17-18H2/b12-9+/t22-/m1/s1.
What are the key properties of phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone?
phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone has a molecular weight of 446.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 139266623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).