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'}

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 123818408
2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 66935100
3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 91209967
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
CID 164510941
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(4-chlorophenyl)-N,2-dimethylpropanamide
CID 55870773
(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66935344
5-chloro-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257735
4-chloro-2-[(Z)-2-chloro-2-nitroethenyl]-1-methoxybenzene
CID 10658158

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).