(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one

C33H27NO3 — CID 102198571

IUPAC(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
SMILESO=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C33H27NO3/c35-29(22-21-25-13-5-1-6-14-25)23-30(27-17-9-3-10-18-27)33(24-26-15-7-2-8-16-26)32(36)37-31(34-33)28-19-11-4-12-20-28/h1-22,30H,23-24H2/b22-21+/t30-,33-/m0/s1
InChIKeyCFYFWGCQTCBSPG-IKCGGNPQSA-N
MW485.58 g/mol
LogP6.43
Rot. Bonds9

About (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one

(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one (PubChem CID 102198571) has the molecular formula C33H27NO3 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
PubChem CID102198571
Molecular FormulaC33H27NO3
Molecular Weight485.58 g/mol
Exact Mass485.20
IUPAC Name(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
SMILESO=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C33H27NO3/c35-29(22-21-25-13-5-1-6-14-25)23-30(27-17-9-3-10-18-27)33(24-26-15-7-2-8-16-26)32(36)37-31(34-33)28-19-11-4-12-20-28/h1-22,30H,23-24H2/b22-21+/t30-,33-/m0/s1
InChIKeyCFYFWGCQTCBSPG-IKCGGNPQSA-N
XLogP6.43
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one
CID 122221427
methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
CID 122221428
(4R)-4-benzyl-4-[(1R)-3-oxo-3-phenyl-1-(4-phenylphenyl)propyl]-2-phenyl-1,3-oxazol-5-one
CID 135006221
(4R)-4-benzyl-4-[(1R)-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
CID 134997577
(4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
CID 134998318
4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one
CID 11784124
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one
CID 54602474
(4R)-4-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-phenyl-4-prop-2-enyl-1,3-oxazol-5-one
CID 56600507
(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one
CID 15255295
1,5-diphenyloct-1-ene-3,6-dione
CID 71384497
4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
CID 102232575

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one (CID 102198571) is (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one is O=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is CFYFWGCQTCBSPG-IKCGGNPQSA-N. The full InChI is InChI=1S/C33H27NO3/c35-29(22-21-25-13-5-1-6-14-25)23-30(27-17-9-3-10-18-27)33(24-26-15-7-2-8-16-26)32(36)37-31(34-33)28-19-11-4-12-20-28/h1-22,30H,23-24H2/b22-21+/t30-,33-/m0/s1.
What are the key properties of (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 485.58 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 102198571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).