methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate

C18H14F3NO3 — CID 12789635

IUPACmethyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CC(c2cccc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C18H14F3NO3/c1-24-17(23)14-8-3-2-7-13(14)16-10-15(22-25-16)11-5-4-6-12(9-11)18(19,20)21/h2-9,16H,10H2,1H3
InChIKeyRIWBYHKTJYIACN-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.36
Rot. Bonds3

About methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate

methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate (PubChem CID 12789635) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
PubChem CID12789635
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CC(c2cccc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C18H14F3NO3/c1-24-17(23)14-8-3-2-7-13(14)16-10-15(22-25-16)11-5-4-6-12(9-11)18(19,20)21/h2-9,16H,10H2,1H3
InChIKeyRIWBYHKTJYIACN-UHFFFAOYSA-N
XLogP4.36
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 25022863
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CID 25022864
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CID 11258053
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CID 11314671
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CID 15497429
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The IUPAC name of methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate (CID 12789635) is methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate is COC(=O)c1ccccc1C1CC(c2cccc(C(F)(F)F)c2)=NO1.
What is the InChIKey of methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The InChIKey is RIWBYHKTJYIACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-24-17(23)14-8-3-2-7-13(14)16-10-15(22-25-16)11-5-4-6-12(9-11)18(19,20)21/h2-9,16H,10H2,1H3.
What are the key properties of methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate has a molecular weight of 349.31 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate is sourced from PubChem (CID 12789635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).