tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate

C22H25BrFNO3 — CID 72570936

IUPACtert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=Cc2ccc(OCCF)c(Br)c2)cc1
InChIInChI=1S/C22H25BrFNO3/c1-22(2,3)28-21(26)25(4)18-10-7-16(8-11-18)5-6-17-9-12-20(19(23)15-17)27-14-13-24/h5-12,15H,13-14H2,1-4H3
InChIKeyLRVQUOWIKUFJSG-UHFFFAOYSA-N
MW450.35 g/mol
LogP6.34
Rot. Bonds6

About tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate (PubChem CID 72570936) has the molecular formula C22H25BrFNO3 and a molecular weight of 450.35 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate
PubChem CID72570936
Molecular FormulaC22H25BrFNO3
Molecular Weight450.35 g/mol
Exact Mass449.10
IUPAC Nametert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=Cc2ccc(OCCF)c(Br)c2)cc1
InChIInChI=1S/C22H25BrFNO3/c1-22(2,3)28-21(26)25(4)18-10-7-16(8-11-18)5-6-17-9-12-20(19(23)15-17)27-14-13-24/h5-12,15H,13-14H2,1-4H3
InChIKeyLRVQUOWIKUFJSG-UHFFFAOYSA-N
XLogP6.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate (CID 72570936) is tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(C=Cc2ccc(OCCF)c(Br)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate?
The InChIKey is LRVQUOWIKUFJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFNO3/c1-22(2,3)28-21(26)25(4)18-10-7-16(8-11-18)5-6-17-9-12-20(19(23)15-17)27-14-13-24/h5-12,15H,13-14H2,1-4H3.
What are the key properties of tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate has a molecular weight of 450.35 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 72570936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).