tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate

C22H22ClFN2O2 — CID 67510697

IUPACtert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2ccc(F)cc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C22H22ClFN2O2/c1-22(2,3)28-21(27)25-12-11-18-19(14-7-5-4-6-8-14)20(23)16-13-15(24)9-10-17(16)26-18/h4-10,13H,11-12H2,1-3H3,(H,25,27)
InChIKeyVQXDAUVOEPRNHW-UHFFFAOYSA-N
MW400.88 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate

tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate (PubChem CID 67510697) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate
PubChem CID67510697
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Nametert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2ccc(F)cc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C22H22ClFN2O2/c1-22(2,3)28-21(27)25-12-11-18-19(14-7-5-4-6-8-14)20(23)16-13-15(24)9-10-17(16)26-18/h4-10,13H,11-12H2,1-3H3,(H,25,27)
InChIKeyVQXDAUVOEPRNHW-UHFFFAOYSA-N
XLogP5.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate (CID 67510697) is tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc2ccc(F)cc2c(Cl)c1-c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate?
The InChIKey is VQXDAUVOEPRNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-22(2,3)28-21(27)25-12-11-18-19(14-7-5-4-6-8-14)20(23)16-13-15(24)9-10-17(16)26-18/h4-10,13H,11-12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate?
tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate has a molecular weight of 400.88 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 67510697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).