methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate

C13H9ClF3NO4 — CID 177043638

IUPACmethyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(-c2cc(C)on2)c1Cl
InChIInChI=1S/C13H9ClF3NO4/c1-6-5-8(18-22-6)10-9(21-13(15,16)17)4-3-7(11(10)14)12(19)20-2/h3-5H,1-2H3
InChIKeyLWJNVYNEYMFUAJ-UHFFFAOYSA-N
MW335.67 g/mol
LogP3.99
Rot. Bonds3

About methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate

methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate (PubChem CID 177043638) has the molecular formula C13H9ClF3NO4 and a molecular weight of 335.67 g/mol. Its IUPAC name is methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate
PubChem CID177043638
Molecular FormulaC13H9ClF3NO4
Molecular Weight335.67 g/mol
Exact Mass335.02
IUPAC Namemethyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(-c2cc(C)on2)c1Cl
InChIInChI=1S/C13H9ClF3NO4/c1-6-5-8(18-22-6)10-9(21-13(15,16)17)4-3-7(11(10)14)12(19)20-2/h3-5H,1-2H3
InChIKeyLWJNVYNEYMFUAJ-UHFFFAOYSA-N
XLogP3.99
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate
CID 177043636
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
methyl 4-chloro-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 47021954
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
2-chloro-3-(1,3-oxazol-2-yl)-4-(trifluoromethoxy)benzoic acid
CID 177043637
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
CID 46317670

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate (CID 177043638) is methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)(F)F)c(-c2cc(C)on2)c1Cl.
What is the InChIKey of methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate?
The InChIKey is LWJNVYNEYMFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO4/c1-6-5-8(18-22-6)10-9(21-13(15,16)17)4-3-7(11(10)14)12(19)20-2/h3-5H,1-2H3.
What are the key properties of methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate?
methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate has a molecular weight of 335.67 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177043638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).