tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate

C24H26BrClF3NO3 — CID 162497177

IUPACtert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26BrClF3NO3/c1-23(2,3)33-22(31)30(12-13-32-4)15-16-8-11-19(24(27,28)29)18(14-16)10-9-17-6-5-7-20(25)21(17)26/h5-11,14H,12-13,15H2,1-4H3/b10-9+
InChIKeyNJGREJJUBSXHER-MDZDMXLPSA-N
MW548.83 g/mol
LogP7.68
Rot. Bonds7

About tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 162497177) has the molecular formula C24H26BrClF3NO3 and a molecular weight of 548.83 g/mol. Its IUPAC name is tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate
PubChem CID162497177
Molecular FormulaC24H26BrClF3NO3
Molecular Weight548.83 g/mol
Exact Mass547.07
IUPAC Nametert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26BrClF3NO3/c1-23(2,3)33-22(31)30(12-13-32-4)15-16-8-11-19(24(27,28)29)18(14-16)10-9-17-6-5-7-20(25)21(17)26/h5-11,14H,12-13,15H2,1-4H3/b10-9+
InChIKeyNJGREJJUBSXHER-MDZDMXLPSA-N
XLogP7.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.83
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
CID 162497174
(4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 162552012
tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426282
tert-Butyl 3-bromo-2-chlorobenzyl(2-methoxyethyl)carbamate
CID 155804295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate (CID 162497177) is tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is NJGREJJUBSXHER-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26BrClF3NO3/c1-23(2,3)33-22(31)30(12-13-32-4)15-16-8-11-19(24(27,28)29)18(14-16)10-9-17-6-5-7-20(25)21(17)26/h5-11,14H,12-13,15H2,1-4H3/b10-9+.
What are the key properties of tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 548.83 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 162497177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).