methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate

C26H23NO4 — CID 122221428

IUPACmethyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C26H23NO4/c1-30-23(28)17-22(20-13-7-3-8-14-20)26(18-19-11-5-2-6-12-19)25(29)31-24(27-26)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t22-,26+/m1/s1
InChIKeyDUEUBNNXPIJVPK-GJZUVCINSA-N
MW413.47 g/mol
LogP4.32
Rot. Bonds7

About methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate

methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate (PubChem CID 122221428) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
PubChem CID122221428
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Namemethyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C26H23NO4/c1-30-23(28)17-22(20-13-7-3-8-14-20)26(18-19-11-5-2-6-12-19)25(29)31-24(27-26)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t22-,26+/m1/s1
InChIKeyDUEUBNNXPIJVPK-GJZUVCINSA-N
XLogP4.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate with MolForge

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Related Compounds

(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one
CID 122221427
(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
methyl 3-[(4R)-2-methyl-5-oxo-4-[(1R)-3-oxo-1-phenylbutyl]-1,3-oxazol-4-yl]propanoate
CID 71517997
4-[2-(2-hydroxyphenyl)ethyl]-2-phenyl-4-propan-2-yl-1,3-oxazol-5-one
CID 54562596
4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
CID 13223327
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
2-methylpropyl (4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazole-4-carboxylate
CID 102179165
(4R)-4-benzyl-2-(4-bromophenyl)-4-methyl-1,3-oxazol-5-one
CID 165350179
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
methyl (3S)-3-phenylpent-4-enoate
CID 10511884

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate (CID 122221428) is methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate is COC(=O)C[C@H](c1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate?
The InChIKey is DUEUBNNXPIJVPK-GJZUVCINSA-N. The full InChI is InChI=1S/C26H23NO4/c1-30-23(28)17-22(20-13-7-3-8-14-20)26(18-19-11-5-2-6-12-19)25(29)31-24(27-26)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t22-,26+/m1/s1.
What are the key properties of methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate?
methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate has a molecular weight of 413.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 122221428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).