(4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one

C31H23Cl2NO3 — CID 134998318

IUPAC(4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
SMILESO=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O)c1ccccc1
InChIInChI=1S/C31H23Cl2NO3/c32-26-17-16-24(18-27(26)33)25(19-28(35)22-12-6-2-7-13-22)31(20-21-10-4-1-5-11-21)30(36)37-29(34-31)23-14-8-3-9-15-23/h1-18,25H,19-20H2/t25-,31-/m1/s1
InChIKeyUQAGHDYGSLCFNL-OOWIMERYSA-N
MW528.44 g/mol
LogP7.34
Rot. Bonds8

About (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one

(4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one (PubChem CID 134998318) has the molecular formula C31H23Cl2NO3 and a molecular weight of 528.44 g/mol. Its IUPAC name is (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
PubChem CID134998318
Molecular FormulaC31H23Cl2NO3
Molecular Weight528.44 g/mol
Exact Mass527.11
IUPAC Name(4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
SMILESO=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O)c1ccccc1
InChIInChI=1S/C31H23Cl2NO3/c32-26-17-16-24(18-27(26)33)25(19-28(35)22-12-6-2-7-13-22)31(20-21-10-4-1-5-11-21)30(36)37-29(34-31)23-14-8-3-9-15-23/h1-18,25H,19-20H2/t25-,31-/m1/s1
InChIKeyUQAGHDYGSLCFNL-OOWIMERYSA-N
XLogP7.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
CID 122221428
(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
CID 102198571
4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
CID 13223327
3-(3-chloroanilino)-3-(3,4-dichlorophenyl)-1-phenylpropan-1-one
CID 132592115
(3S)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propan-1-one
CID 102595151
4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
CID 102232575
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid
CID 12887256
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one (CID 134998318) is (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one is O=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O)c1ccccc1.
What is the InChIKey of (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is UQAGHDYGSLCFNL-OOWIMERYSA-N. The full InChI is InChI=1S/C31H23Cl2NO3/c32-26-17-16-24(18-27(26)33)25(19-28(35)22-12-6-2-7-13-22)31(20-21-10-4-1-5-11-21)30(36)37-29(34-31)23-14-8-3-9-15-23/h1-18,25H,19-20H2/t25-,31-/m1/s1.
What are the key properties of (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one?
(4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 528.44 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-4-[(1R)-1-(3,4-dichlorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 134998318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).