tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate

C23H25FN2O3 — CID 58362638

IUPACtert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc3cc(OCCF)ccc3n2)cc1
InChIInChI=1S/C23H25FN2O3/c1-23(2,3)29-22(27)26(4)18-8-5-16(6-9-18)20-11-7-17-15-19(28-14-13-24)10-12-21(17)25-20/h5-12,15H,13-14H2,1-4H3
InChIKeyGBJJARFLSHGPJO-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.62
Rot. Bonds5

About tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate (PubChem CID 58362638) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate
PubChem CID58362638
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Nametert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc3cc(OCCF)ccc3n2)cc1
InChIInChI=1S/C23H25FN2O3/c1-23(2,3)29-22(27)26(4)18-8-5-16(6-9-18)20-11-7-17-15-19(28-14-13-24)10-12-21(17)25-20/h5-12,15H,13-14H2,1-4H3
InChIKeyGBJJARFLSHGPJO-UHFFFAOYSA-N
XLogP5.62
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate (CID 58362638) is tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc3cc(OCCF)ccc3n2)cc1.
What is the InChIKey of tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
The InChIKey is GBJJARFLSHGPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-23(2,3)29-22(27)26(4)18-8-5-16(6-9-18)20-11-7-17-15-19(28-14-13-24)10-12-21(17)25-20/h5-12,15H,13-14H2,1-4H3.
What are the key properties of tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate has a molecular weight of 396.46 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(2-fluoroethoxy)quinolin-2-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 58362638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).