methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate

C12H10F3NO5 — CID 160560068

IUPACmethyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(O)ONC(c2cccc(C(F)(F)F)c2)=C1O
InChIInChI=1S/C12H10F3NO5/c1-20-10(18)11(19)9(17)8(16-21-11)6-3-2-4-7(5-6)12(13,14)15/h2-5,16-17,19H,1H3
InChIKeyQZEMQPUFCBLFAF-UHFFFAOYSA-N
MW305.21 g/mol
LogP1.33
Rot. Bonds2

About methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate

methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate (PubChem CID 160560068) has the molecular formula C12H10F3NO5 and a molecular weight of 305.21 g/mol. Its IUPAC name is methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate
PubChem CID160560068
Molecular FormulaC12H10F3NO5
Molecular Weight305.21 g/mol
Exact Mass305.05
IUPAC Namemethyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(O)ONC(c2cccc(C(F)(F)F)c2)=C1O
InChIInChI=1S/C12H10F3NO5/c1-20-10(18)11(19)9(17)8(16-21-11)6-3-2-4-7(5-6)12(13,14)15/h2-5,16-17,19H,1H3
InChIKeyQZEMQPUFCBLFAF-UHFFFAOYSA-N
XLogP1.33
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57217620
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 90791675
Methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91470250

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate (CID 160560068) is methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate is COC(=O)C1(O)ONC(c2cccc(C(F)(F)F)c2)=C1O.
What is the InChIKey of methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate?
The InChIKey is QZEMQPUFCBLFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO5/c1-20-10(18)11(19)9(17)8(16-21-11)6-3-2-4-7(5-6)12(13,14)15/h2-5,16-17,19H,1H3.
What are the key properties of methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate?
methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate has a molecular weight of 305.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 160560068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).