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

C23H24BrClF3NO3 — CID 162497174

IUPACtert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1
InChIInChI=1S/C23H24BrClF3NO3/c1-22(2,3)32-21(31)29(11-12-30)14-15-7-10-18(23(26,27)28)17(13-15)9-8-16-5-4-6-19(24)20(16)25/h4-10,13,30H,11-12,14H2,1-3H3/b9-8+
InChIKeyGZEJYFYEFXYLND-CMDGGOBGSA-N
MW534.80 g/mol
LogP7.02
Rot. Bonds6

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

tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 162497174) has the molecular formula C23H24BrClF3NO3 and a molecular weight of 534.80 g/mol. Its IUPAC name is tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID162497174
Molecular FormulaC23H24BrClF3NO3
Molecular Weight534.80 g/mol
Exact Mass533.06
IUPAC Nametert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1
InChIInChI=1S/C23H24BrClF3NO3/c1-22(2,3)32-21(31)29(11-12-30)14-15-7-10-18(23(26,27)28)17(13-15)9-8-16-5-4-6-19(24)20(16)25/h4-10,13,30H,11-12,14H2,1-3H3/b9-8+
InChIKeyGZEJYFYEFXYLND-CMDGGOBGSA-N
XLogP7.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.80
LogP ≤ 57.02
H-Bond Donors ≤ 51
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-methoxyethyl)carbamate
CID 162497177
tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426282
2-[[4-(3-Bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethanol
CID 156560186

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-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 162497174) is tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1.
What is the InChIKey of tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is GZEJYFYEFXYLND-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H24BrClF3NO3/c1-22(2,3)32-21(31)29(11-12-30)14-15-7-10-18(23(26,27)28)17(13-15)9-8-16-5-4-6-19(24)20(16)25/h4-10,13,30H,11-12,14H2,1-3H3/b9-8+.
What are the key properties of tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 534.80 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 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-hydroxyethyl)carbamate is sourced from PubChem (CID 162497174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).