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

C21H18Cl2F3NO3 — CID 53371507

IUPACethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)cc1C
InChIInChI=1S/C21H18Cl2F3NO3/c1-4-29-19(28)17-6-5-13(7-12(17)2)18-11-20(21(24,25)26,30-27(18)3)14-8-15(22)10-16(23)9-14/h5-11H,4H2,1-3H3
InChIKeyMXXDQOYJABDPBZ-UHFFFAOYSA-N
MW460.28 g/mol
LogP6.15
Rot. Bonds4

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

ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 53371507) has the molecular formula C21H18Cl2F3NO3 and a molecular weight of 460.28 g/mol. Its IUPAC name is ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID53371507
Molecular FormulaC21H18Cl2F3NO3
Molecular Weight460.28 g/mol
Exact Mass459.06
IUPAC Nameethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)cc1C
InChIInChI=1S/C21H18Cl2F3NO3/c1-4-29-19(28)17-6-5-13(7-12(17)2)18-11-20(21(24,25)26,30-27(18)3)14-8-15(22)10-16(23)9-14/h5-11H,4H2,1-3H3
InChIKeyMXXDQOYJABDPBZ-UHFFFAOYSA-N
XLogP6.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.28
LogP ≤ 56.15
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)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate (CID 53371507) is ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate is CCOC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)cc1C.
What is the InChIKey of ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is MXXDQOYJABDPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO3/c1-4-29-19(28)17-6-5-13(7-12(17)2)18-11-20(21(24,25)26,30-27(18)3)14-8-15(22)10-16(23)9-14/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
ethyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 460.28 g/mol, XLogP of 6.15, 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)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 53371507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).