methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate

C24H21NO3 — CID 11793583

IUPACmethyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)OC(c2ccccc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C24H21NO3/c1-27-23(26)24(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)25-22(28-24)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-,24-/m0/s1
InChIKeyVWBQQLCDTMCSRB-URXFXBBRSA-N
MW371.44 g/mol
LogP4.36
Rot. Bonds5

About methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate

methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate (PubChem CID 11793583) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
PubChem CID11793583
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Namemethyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)OC(c2ccccc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C24H21NO3/c1-27-23(26)24(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)25-22(28-24)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-,24-/m0/s1
InChIKeyVWBQQLCDTMCSRB-URXFXBBRSA-N
XLogP4.36
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate (CID 11793583) is methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)OC(c2ccccc2)=N[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate?
The InChIKey is VWBQQLCDTMCSRB-URXFXBBRSA-N. The full InChI is InChI=1S/C24H21NO3/c1-27-23(26)24(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)25-22(28-24)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-,24-/m0/s1.
What are the key properties of methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate?
methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 11793583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).