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

C20H16Cl2F3NO3 — CID 59563490

IUPACethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NO3/c1-3-28-18(27)16-5-4-12(6-11(16)2)17-10-19(29-26-17,20(23,24)25)13-7-14(21)9-15(22)8-13/h4-9H,3,10H2,1-2H3
InChIKeyAPUXCVWVQJMOSR-UHFFFAOYSA-N
MW446.25 g/mol
LogP6.06
Rot. Bonds4

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

ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 59563490) has the molecular formula C20H16Cl2F3NO3 and a molecular weight of 446.25 g/mol. Its IUPAC name is ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID59563490
Molecular FormulaC20H16Cl2F3NO3
Molecular Weight446.25 g/mol
Exact Mass445.05
IUPAC Nameethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NO3/c1-3-28-18(27)16-5-4-12(6-11(16)2)17-10-19(29-26-17,20(23,24)25)13-7-14(21)9-15(22)8-13/h4-9H,3,10H2,1-2H3
InChIKeyAPUXCVWVQJMOSR-UHFFFAOYSA-N
XLogP6.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.25
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 59563490) is ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is CCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is APUXCVWVQJMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3NO3/c1-3-28-18(27)16-5-4-12(6-11(16)2)17-10-19(29-26-17,20(23,24)25)13-7-14(21)9-15(22)8-13/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 446.25 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 59563490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).