ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate

C25H28F3N3O4 — CID 174238587

IUPACethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cn2nc(C)n(-c3ccc(C(F)(F)F)cc3)c2=O)c(C)c1C
InChIInChI=1S/C25H28F3N3O4/c1-7-34-22(32)24(5,6)35-21-13-8-18(15(2)16(21)3)14-30-23(33)31(17(4)29-30)20-11-9-19(10-12-20)25(26,27)28/h8-13H,7,14H2,1-6H3
InChIKeyJFNVOBSTVUNZGR-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.75
Rot. Bonds7

About ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 174238587) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate
PubChem CID174238587
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Nameethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cn2nc(C)n(-c3ccc(C(F)(F)F)cc3)c2=O)c(C)c1C
InChIInChI=1S/C25H28F3N3O4/c1-7-34-22(32)24(5,6)35-21-13-8-18(15(2)16(21)3)14-30-23(33)31(17(4)29-30)20-11-9-19(10-12-20)25(26,27)28/h8-13H,7,14H2,1-6H3
InChIKeyJFNVOBSTVUNZGR-UHFFFAOYSA-N
XLogP4.75
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate (CID 174238587) is ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Cn2nc(C)n(-c3ccc(C(F)(F)F)cc3)c2=O)c(C)c1C.
What is the InChIKey of ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is JFNVOBSTVUNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-7-34-22(32)24(5,6)35-21-13-8-18(15(2)16(21)3)14-30-23(33)31(17(4)29-30)20-11-9-19(10-12-20)25(26,27)28/h8-13H,7,14H2,1-6H3.
What are the key properties of ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 491.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 174238587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).