(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one

C26H20Cl3NO3 — CID 122221427

IUPAC(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one
SMILESO=C(C[C@@H](c1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C26H20Cl3NO3/c27-26(28,29)22(31)16-21(19-12-6-2-7-13-19)25(17-18-10-4-1-5-11-18)24(32)33-23(30-25)20-14-8-3-9-15-20/h1-15,21H,16-17H2/t21-,25+/m0/s1
InChIKeyFRXSAILDPLMWOO-SQJMNOBHSA-N
MW500.81 g/mol
LogP6.08
Rot. Bonds7

About (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one

(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one (PubChem CID 122221427) has the molecular formula C26H20Cl3NO3 and a molecular weight of 500.81 g/mol. Its IUPAC name is (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one
PubChem CID122221427
Molecular FormulaC26H20Cl3NO3
Molecular Weight500.81 g/mol
Exact Mass499.05
IUPAC Name(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one
SMILESO=C(C[C@@H](c1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C26H20Cl3NO3/c27-26(28,29)22(31)16-21(19-12-6-2-7-13-19)25(17-18-10-4-1-5-11-18)24(32)33-23(30-25)20-14-8-3-9-15-20/h1-15,21H,16-17H2/t21-,25+/m0/s1
InChIKeyFRXSAILDPLMWOO-SQJMNOBHSA-N
XLogP6.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

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
(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
CID 102198571
(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-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
CID 13223327
4-[2-(2-hydroxyphenyl)ethyl]-2-phenyl-4-propan-2-yl-1,3-oxazol-5-one
CID 54562596
4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
CID 102232575
(4R)-4-benzyl-2-(4-bromophenyl)-4-methyl-1,3-oxazol-5-one
CID 165350179
(4R)-4-[(1R)-1-(furan-2-yl)but-3-enyl]-2-phenyl-4-prop-2-enyl-1,3-oxazol-5-one
CID 56602008
2-methylpropyl (4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazole-4-carboxylate
CID 102179165
methyl 3-[(4R)-2-methyl-5-oxo-4-[(1R)-3-oxo-1-phenylbutyl]-1,3-oxazol-4-yl]propanoate
CID 71517997

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one?
The IUPAC name of (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one (CID 122221427) is (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one?
The canonical SMILES for (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one is O=C(C[C@@H](c1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O)C(Cl)(Cl)Cl.
What is the InChIKey of (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one?
The InChIKey is FRXSAILDPLMWOO-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H20Cl3NO3/c27-26(28,29)22(31)16-21(19-12-6-2-7-13-19)25(17-18-10-4-1-5-11-18)24(32)33-23(30-25)20-14-8-3-9-15-20/h1-15,21H,16-17H2/t21-,25+/m0/s1.
What are the key properties of (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one?
(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one has a molecular weight of 500.81 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one is sourced from PubChem (CID 122221427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).