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

C21H23NO3 — CID 135006429

IUPACethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-24-21(23)18-19(17-14(3)11-13(2)12-15(17)4)22-25-20(18)16-9-7-6-8-10-16/h6-12,18,20H,5H2,1-4H3/t18-,20+/m1/s1
InChIKeyLAZYYECOBRHSRK-QUCCMNQESA-N
MW337.42 g/mol
LogP4.27
Rot. Bonds4

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

ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 135006429) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID135006429
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-5-24-21(23)18-19(17-14(3)11-13(2)12-15(17)4)22-25-20(18)16-9-7-6-8-10-16/h6-12,18,20H,5H2,1-4H3/t18-,20+/m1/s1
InChIKeyLAZYYECOBRHSRK-QUCCMNQESA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Isoxadifen-ethyl
CID 6451155
(2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
CID 25116726
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-(6-methyl-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]acetate
CID 24970808
Ethyl 5-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270952
4-[(2E)-2-methoxyimino-2-phenylacetyl]-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
CID 76320179
methyl (4S)-3-methyl-5-(p-tolyl)-4,5-dihydroisoxazole-4-carboxylate; methyl (5R)-3-methyl-4-(p-tolyl)-4,5-dihydroisoxazole-5-carboxylate
CID 16075502
ethyl (4S)-3-methyl-4-(p-tolyl)-5H-isoxazole-4-carboxylate; ethyl (5S)-3-methyl-5-(p-tolyl)-4H-isoxazole-5-carboxylate
CID 16075517
4,5-Dihydro-3-(4-isopropylphenyl)-5-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylic acid
CID 129836322
Ethyl 4,5-dihydro-3-(4-isopropylphenyl)-5-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylate
CID 129837989
Methyl 5-[(e)-2-phenylethenyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839349
Methyl 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 18552709
Methyl 3-[2-(4'-fluoro-3,3',5-trimethyl[1,1'-biphenyl]-2-yl)ethyl]-4,5-dihydro-5-isoxazoleacetate
CID 54381644

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 135006429) is ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is CCOC(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is LAZYYECOBRHSRK-QUCCMNQESA-N. The full InChI is InChI=1S/C21H23NO3/c1-5-24-21(23)18-19(17-14(3)11-13(2)12-15(17)4)22-25-20(18)16-9-7-6-8-10-16/h6-12,18,20H,5H2,1-4H3/t18-,20+/m1/s1.
What are the key properties of ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 135006429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).