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

C22H25NO3 — CID 135006500

IUPACethyl (4R,5R)-5-(4-methylphenyl)-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]1c1ccc(C)cc1
InChIInChI=1S/C22H25NO3/c1-6-25-22(24)19-20(18-15(4)11-14(3)12-16(18)5)23-26-21(19)17-9-7-13(2)8-10-17/h7-12,19,21H,6H2,1-5H3/t19-,21+/m1/s1
InChIKeyUCRPOHHGOWCKFG-CTNGQTDRSA-N
MW351.45 g/mol
LogP4.58
Rot. Bonds4

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

ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 135006500) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID135006500
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl (4R,5R)-5-(4-methylphenyl)-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]1c1ccc(C)cc1
InChIInChI=1S/C22H25NO3/c1-6-25-22(24)19-20(18-15(4)11-14(3)12-16(18)5)23-26-21(19)17-9-7-13(2)8-10-17/h7-12,19,21H,6H2,1-5H3/t19-,21+/m1/s1
InChIKeyUCRPOHHGOWCKFG-CTNGQTDRSA-N
XLogP4.58
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 98745565
(4S,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 102186329
benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 991096
trans-ethyl (1S,2S)-2-(4-methylphenyl)-3-trimethylsilylcyclopropane-1-carboxylate
CID 15191651
(4R,5R)-5-tert-butyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 11536579
methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11522756
(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10620179
ethyl (4R,5S)-2-methoxy-2-methyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 10563681
ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate
CID 129411775
ethyl (2,4,6-trimethylphenyl)sulfanylformate
CID 117035888
diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54540546
3-(2,4,6-trimethylphenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 71398410

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 135006500) is ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-(4-methylphenyl)-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]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is UCRPOHHGOWCKFG-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H25NO3/c1-6-25-22(24)19-20(18-15(4)11-14(3)12-16(18)5)23-26-21(19)17-9-7-13(2)8-10-17/h7-12,19,21H,6H2,1-5H3/t19-,21+/m1/s1.
What are the key properties of ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.58, 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-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 135006500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).