(4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one

C22H21NO2 — CID 15342898

IUPAC(4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N[C@@]1(Cc1ccccc1)[C@H]1C=CCCC1
InChIInChI=1S/C22H21NO2/c24-21-22(19-14-8-3-9-15-19,16-17-10-4-1-5-11-17)23-20(25-21)18-12-6-2-7-13-18/h1-2,4-8,10-14,19H,3,9,15-16H2/t19-,22-/m0/s1
InChIKeyLXQQEFHIKGLONX-UGKGYDQZSA-N
MW331.42 g/mol
LogP4.33
Rot. Bonds4

About (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one

(4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one (PubChem CID 15342898) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one
PubChem CID15342898
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N[C@@]1(Cc1ccccc1)[C@H]1C=CCCC1
InChIInChI=1S/C22H21NO2/c24-21-22(19-14-8-3-9-15-19,16-17-10-4-1-5-11-17)23-20(25-21)18-12-6-2-7-13-18/h1-2,4-8,10-14,19H,3,9,15-16H2/t19-,22-/m0/s1
InChIKeyLXQQEFHIKGLONX-UGKGYDQZSA-N
XLogP4.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 4464105
2,4-Diphenyl-1,3-oxazol-5(4h)-one
CID 223025
(1R,3R)-1,5-Diphenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one
CID 12331930
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
2,4,4-Triphenyl-2-oxazolin-5-one
CID 680472
4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
CID 171347218
1-(4-Methylphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 467563
(2R)-2-(4-chlorophenyl)-6-phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 474677
(2S)-2-(4-chlorophenyl)-6-phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 474680
(4S)-4-benzyl-2-phenyl-4H-1,3-oxazol-5-one
CID 7016908
4-Benzyl-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 54091008
tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 11475955

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one (CID 15342898) is (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N[C@@]1(Cc1ccccc1)[C@H]1C=CCCC1.
What is the InChIKey of (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is LXQQEFHIKGLONX-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H21NO2/c24-21-22(19-14-8-3-9-15-19,16-17-10-4-1-5-11-17)23-20(25-21)18-12-6-2-7-13-18/h1-2,4-8,10-14,19H,3,9,15-16H2/t19-,22-/m0/s1.
What are the key properties of (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one?
(4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 331.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-4-[(1R)-cyclohex-2-en-1-yl]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 15342898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).