tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate

C18H21ClF3NO4 — CID 87209656

IUPACtert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate
SMILESCOc1ccc(Cl)cc1/C=C(\CN(C)C(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClF3NO4/c1-17(2,3)27-15(24)12(10-23(4)16(25)18(20,21)22)8-11-9-13(19)6-7-14(11)26-5/h6-9H,10H2,1-5H3/b12-8+
InChIKeyYSLQCZLIXUETGI-XYOKQWHBSA-N
MW407.82 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate

tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate (PubChem CID 87209656) has the molecular formula C18H21ClF3NO4 and a molecular weight of 407.82 g/mol. Its IUPAC name is tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate
PubChem CID87209656
Molecular FormulaC18H21ClF3NO4
Molecular Weight407.82 g/mol
Exact Mass407.11
IUPAC Nametert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate
SMILESCOc1ccc(Cl)cc1/C=C(\CN(C)C(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClF3NO4/c1-17(2,3)27-15(24)12(10-23(4)16(25)18(20,21)22)8-11-9-13(19)6-7-14(11)26-5/h6-9H,10H2,1-5H3/b12-8+
InChIKeyYSLQCZLIXUETGI-XYOKQWHBSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate (CID 87209656) is tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate is COc1ccc(Cl)cc1/C=C(\CN(C)C(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate?
The InChIKey is YSLQCZLIXUETGI-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H21ClF3NO4/c1-17(2,3)27-15(24)12(10-23(4)16(25)18(20,21)22)8-11-9-13(19)6-7-14(11)26-5/h6-9H,10H2,1-5H3/b12-8+.
What are the key properties of tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate?
tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate has a molecular weight of 407.82 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 87209656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).