methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate

C19H14Cl2F3NO3 — CID 118988107

IUPACmethyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27-2)16-9-18(28-25-16,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3/t18-/m0/s1
InChIKeyQLEKSZJORBGUOU-SFHVURJKSA-N
MW432.23 g/mol
LogP5.67
Rot. Bonds3

About methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate

methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 118988107) has the molecular formula C19H14Cl2F3NO3 and a molecular weight of 432.23 g/mol. Its IUPAC name is methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID118988107
Molecular FormulaC19H14Cl2F3NO3
Molecular Weight432.23 g/mol
Exact Mass431.03
IUPAC Namemethyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27-2)16-9-18(28-25-16,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3/t18-/m0/s1
InChIKeyQLEKSZJORBGUOU-SFHVURJKSA-N
XLogP5.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.23
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 118988107) is methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is COC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is QLEKSZJORBGUOU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27-2)16-9-18(28-25-16,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 432.23 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 118988107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).