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

C19H13Cl3F3NO3 — CID 86685464

IUPACmethyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H13Cl3F3NO3/c1-9-5-10(3-4-12(9)17(27)28-2)15-8-18(29-26-15,19(23,24)25)11-6-13(20)16(22)14(21)7-11/h3-7H,8H2,1-2H3
InChIKeyCWCFJSVWQZLTBJ-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.32
Rot. Bonds3

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

methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (PubChem CID 86685464) has the molecular formula C19H13Cl3F3NO3 and a molecular weight of 466.67 g/mol. Its IUPAC name is methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
PubChem CID86685464
Molecular FormulaC19H13Cl3F3NO3
Molecular Weight466.67 g/mol
Exact Mass464.99
IUPAC Namemethyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H13Cl3F3NO3/c1-9-5-10(3-4-12(9)17(27)28-2)15-8-18(29-26-15,19(23,24)25)11-6-13(20)16(22)14(21)7-11/h3-7H,8H2,1-2H3
InChIKeyCWCFJSVWQZLTBJ-UHFFFAOYSA-N
XLogP6.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (CID 86685464) is methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The InChIKey is CWCFJSVWQZLTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3NO3/c1-9-5-10(3-4-12(9)17(27)28-2)15-8-18(29-26-15,19(23,24)25)11-6-13(20)16(22)14(21)7-11/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate has a molecular weight of 466.67 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 86685464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).