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

C29H28F3N3O5 — CID 44815003

IUPACethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1CC
InChIInChI=1S/C29H28F3N3O5/c1-4-19-17-23(15-16-24(19)39-18-25(36)38-5-2)40-26(20-9-7-6-8-10-20)27-33-35(28(37)34(27)3)22-13-11-21(12-14-22)29(30,31)32/h6-17,26H,4-5,18H2,1-3H3
InChIKeyVZMNLDCKFQTHRZ-UHFFFAOYSA-N
MW555.55 g/mol
LogP5.26
Rot. Bonds10

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

ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate (PubChem CID 44815003) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate
PubChem CID44815003
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Nameethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1CC
InChIInChI=1S/C29H28F3N3O5/c1-4-19-17-23(15-16-24(19)39-18-25(36)38-5-2)40-26(20-9-7-6-8-10-20)27-33-35(28(37)34(27)3)22-13-11-21(12-14-22)29(30,31)32/h6-17,26H,4-5,18H2,1-3H3
InChIKeyVZMNLDCKFQTHRZ-UHFFFAOYSA-N
XLogP5.26
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate (CID 44815003) is ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate is CCOC(=O)COc1ccc(OC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1CC.
What is the InChIKey of ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate?
The InChIKey is VZMNLDCKFQTHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-4-19-17-23(15-16-24(19)39-18-25(36)38-5-2)40-26(20-9-7-6-8-10-20)27-33-35(28(37)34(27)3)22-13-11-21(12-14-22)29(30,31)32/h6-17,26H,4-5,18H2,1-3H3.
What are the key properties of ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate?
ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate has a molecular weight of 555.55 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethoxy]phenoxy]acetate is sourced from PubChem (CID 44815003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).