ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate

C13H12F3NO4 — CID 67536582

IUPACethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1OC(c2ccccc2)=NC1(O)C(F)(F)F
InChIInChI=1S/C13H12F3NO4/c1-2-20-11(18)9-12(19,13(14,15)16)17-10(21-9)8-6-4-3-5-7-8/h3-7,9,19H,2H2,1H3
InChIKeyZFRJKAQBLAKAGR-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.65
Rot. Bonds3

About ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate

ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate (PubChem CID 67536582) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
PubChem CID67536582
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Nameethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1OC(c2ccccc2)=NC1(O)C(F)(F)F
InChIInChI=1S/C13H12F3NO4/c1-2-20-11(18)9-12(19,13(14,15)16)17-10(21-9)8-6-4-3-5-7-8/h3-7,9,19H,2H2,1H3
InChIKeyZFRJKAQBLAKAGR-UHFFFAOYSA-N
XLogP1.65
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Phenyl-4,5-dihydro-oxazole-4,5-dicarboxylic acid
CID 10354033
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284
ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
CID 139092139
ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
CID 139092140
ethyl 2-(2(E)-phenylethenyl)-4-hydroxy-4-trifluoromethyloxazoline-5-carboxylate
CID 58428862
ethyl 4-hydroxy-2-(2-phenylethenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
CID 67293584
4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid
CID 141061222
2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-4-carboxylic acid
CID 174552742
Methyl 5-(3-fluorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10753120
Ethyl 2-phenyl-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15634555
ethyl 4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
CID 57337834
Ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate
CID 71609956

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate (CID 67536582) is ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate is CCOC(=O)C1OC(c2ccccc2)=NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The InChIKey is ZFRJKAQBLAKAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-2-20-11(18)9-12(19,13(14,15)16)17-10(21-9)8-6-4-3-5-7-8/h3-7,9,19H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate has a molecular weight of 303.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 67536582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).