[(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate

C27H23NO4 — CID 15342904

IUPAC[(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C27H23NO4/c1-20(29)31-24(18-17-21-11-5-2-6-12-21)27(19-22-13-7-3-8-14-22)26(30)32-25(28-27)23-15-9-4-10-16-23/h2-18,24H,19H2,1H3/b18-17+/t24-,27+/m1/s1
InChIKeyQKUHUYARWKPBNN-AFDQNNBUSA-N
MW425.48 g/mol
LogP4.62
Rot. Bonds7

About [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate

[(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate (PubChem CID 15342904) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate
PubChem CID15342904
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name[(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C27H23NO4/c1-20(29)31-24(18-17-21-11-5-2-6-12-21)27(19-22-13-7-3-8-14-22)26(30)32-25(28-27)23-15-9-4-10-16-23/h2-18,24H,19H2,1H3/b18-17+/t24-,27+/m1/s1
InChIKeyQKUHUYARWKPBNN-AFDQNNBUSA-N
XLogP4.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate with MolForge

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Related Compounds

methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130327782
(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
(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
(4R)-4-[(4-fluorophenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 57407427
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590
tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 102573357
(4S)-4-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 102582088

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate?
The IUPAC name of [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate (CID 15342904) is [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate.
What is the SMILES notation for [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate?
The canonical SMILES for [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate is CC(=O)O[C@H](/C=C/c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate?
The InChIKey is QKUHUYARWKPBNN-AFDQNNBUSA-N. The full InChI is InChI=1S/C27H23NO4/c1-20(29)31-24(18-17-21-11-5-2-6-12-21)27(19-22-13-7-3-8-14-22)26(30)32-25(28-27)23-15-9-4-10-16-23/h2-18,24H,19H2,1H3/b18-17+/t24-,27+/m1/s1.
What are the key properties of [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate?
[(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate has a molecular weight of 425.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate is sourced from PubChem (CID 15342904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).