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

C18H14F3NO3 — CID 12789644

IUPACmethyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1=NOC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H14F3NO3/c1-24-17(23)14-8-3-2-7-13(14)15-10-16(25-22-15)11-5-4-6-12(9-11)18(19,20)21/h2-9,16H,10H2,1H3
InChIKeyQFBUVESNCHEFAT-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.36
Rot. Bonds3

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

methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate (PubChem CID 12789644) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate
PubChem CID12789644
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1=NOC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H14F3NO3/c1-24-17(23)14-8-3-2-7-13(14)15-10-16(25-22-15)11-5-4-6-12(9-11)18(19,20)21/h2-9,16H,10H2,1H3
InChIKeyQFBUVESNCHEFAT-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

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

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Related Compounds

Trifloxystrobin
CID 11664966
Methyl (2E)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 5493321
Methyl (2Z)-(methoxyimino)(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 9578570
Methyl 9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 5760311
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 141391089
(Z)-methyl 9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 5405437
Methyl (methoxyimino)(2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 213016
ethyl (9Z)-9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 5400198
isobutyl 9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 6871377
9H-Fluorene-4-carboxylic acid, 9-(hydroxyimino)-, methyl ester
CID 6398908
methyl (E)-3-methoxy-2-[2-[[(E)-1-[2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 44368964
Methyl (2Z)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 53627428

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate (CID 12789644) is methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccccc1C1=NOC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The InChIKey is QFBUVESNCHEFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-24-17(23)14-8-3-2-7-13(14)15-10-16(25-22-15)11-5-4-6-12(9-11)18(19,20)21/h2-9,16H,10H2,1H3.
What are the key properties of methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-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-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 12789644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).