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

C18H12F3NO3 — CID 22934533

IUPACmethyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(-c3ccc(C(F)(F)F)cc3)on2)c1
InChIInChI=1S/C18H12F3NO3/c1-24-17(23)13-4-2-3-12(9-13)15-10-16(25-22-15)11-5-7-14(8-6-11)18(19,20)21/h2-10H,1H3
InChIKeyZNHBQYSETQFRPD-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.81
Rot. Bonds3

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

methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate (PubChem CID 22934533) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate
PubChem CID22934533
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Namemethyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(-c3ccc(C(F)(F)F)cc3)on2)c1
InChIInChI=1S/C18H12F3NO3/c1-24-17(23)13-4-2-3-12(9-13)15-10-16(25-22-15)11-5-7-14(8-6-11)18(19,20)21/h2-10H,1H3
InChIKeyZNHBQYSETQFRPD-UHFFFAOYSA-N
XLogP4.81
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Diphenylisoxazole
CID 137292
Isoxazole, 5-(4-methylphenyl)-3-phenyl-
CID 296680
Methyl 3,5-diphenyl-1,2-oxazole-4-carboxylate
CID 827480
Methyl 3-Amino-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)benzoate
CID 90375740
3-Benzyl-5-phenylisoxazole
CID 849566
3-[3-(4-Carbamimidoylphenyl)isoxazol-5-yl]benzamidine
CID 9966266
5-Ethenyl-3,4-bis(4-methoxyphenyl)-1,2-oxazole
CID 153320917
5-(Fluoromethyl)-3,4-bis(4-methoxyphenyl)-1,2-oxazole
CID 153320918
5-{4-[3-(Trifluoromethyl)phenyl]phenyl}-1,2-oxazole-3-carboxylic acid
CID 17759719
methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate
CID 18874759
(E)-ethyl 3-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-methylisoxazol-3-yl)acrylate
CID 44407225
Isoxazole, 3-(4-methoxyphenyl)-5-phenyl-
CID 279129

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate (CID 22934533) is methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate is COC(=O)c1cccc(-c2cc(-c3ccc(C(F)(F)F)cc3)on2)c1.
What is the InChIKey of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate?
The InChIKey is ZNHBQYSETQFRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-24-17(23)13-4-2-3-12(9-13)15-10-16(25-22-15)11-5-7-14(8-6-11)18(19,20)21/h2-10H,1H3.
What are the key properties of methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate?
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate has a molecular weight of 347.29 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 22934533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).