ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C21H23NO3 — CID 135006430

IUPACethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON=C(c2c(C)cc(C)cc2C)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-24-21(23)20-18(16-9-7-6-8-10-16)19(22-25-20)17-14(3)11-13(2)12-15(17)4/h6-12,18,20H,5H2,1-4H3/t18-,20-/m1/s1
InChIKeyDBMYGBHRMMCSEZ-UYAOXDASSA-N
MW337.42 g/mol
LogP4.06
Rot. Bonds4

About ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 135006430) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID135006430
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON=C(c2c(C)cc(C)cc2C)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-24-21(23)20-18(16-9-7-6-8-10-16)19(22-25-20)17-14(3)11-13(2)12-15(17)4/h6-12,18,20H,5H2,1-4H3/t18-,20-/m1/s1
InChIKeyDBMYGBHRMMCSEZ-UYAOXDASSA-N
XLogP4.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 135006430) is ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)[C@@H]1ON=C(c2c(C)cc(C)cc2C)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is DBMYGBHRMMCSEZ-UYAOXDASSA-N. The full InChI is InChI=1S/C21H23NO3/c1-5-24-21(23)20-18(16-9-7-6-8-10-16)19(22-25-20)17-14(3)11-13(2)12-15(17)4/h6-12,18,20H,5H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 135006430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).