tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate

C24H26ClFN2O4 — CID 177172674

IUPACtert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
SMILESCOc1cc2nc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)cc(Cl)c2cc1F
InChIInChI=1S/C24H26ClFN2O4/c1-24(2,3)32-23(29)28(4)10-11-31-16-8-6-15(7-9-16)20-13-18(25)17-12-19(26)22(30-5)14-21(17)27-20/h6-9,12-14H,10-11H2,1-5H3
InChIKeyRVFFBXFKRLHEDU-UHFFFAOYSA-N
MW460.93 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate (PubChem CID 177172674) has the molecular formula C24H26ClFN2O4 and a molecular weight of 460.93 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
PubChem CID177172674
Molecular FormulaC24H26ClFN2O4
Molecular Weight460.93 g/mol
Exact Mass460.16
IUPAC Nametert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
SMILESCOc1cc2nc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)cc(Cl)c2cc1F
InChIInChI=1S/C24H26ClFN2O4/c1-24(2,3)32-23(29)28(4)10-11-31-16-8-6-15(7-9-16)20-13-18(25)17-12-19(26)22(30-5)14-21(17)27-20/h6-9,12-14H,10-11H2,1-5H3
InChIKeyRVFFBXFKRLHEDU-UHFFFAOYSA-N
XLogP5.95
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.93
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

CL-246738 free base
CID 133712
5-[2-[4-[(2,5-Dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline
CID 10238160
N-methyl-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 24865543
N-ethyl-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 24865724
4-Chloro-7-(3-phenylpropoxy)quinoline
CID 78324295
[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl] N,N-diethylcarbamate
CID 130267482
3,6-Bis(2-piperidinoethoxy)acridine trihydrochloride
CID 133711
5-[2-[4-[(4-Methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline
CID 24865539
[8-(4-Chloro-phenyl)-7-methoxy-2-methyl-quinolin-4-yl]-dipropyl-amine
CID 44341714
[6-(4-fluorophenyl)-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] N,N-dimethylcarbamate
CID 122196416
7-(Benzyloxy)-4-chloroquinoline
CID 22030657
SARS-CoV-2-IN-20
CID 53316933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate (CID 177172674) is tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate is COc1cc2nc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)cc(Cl)c2cc1F.
What is the InChIKey of tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is RVFFBXFKRLHEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O4/c1-24(2,3)32-23(29)28(4)10-11-31-16-8-6-15(7-9-16)20-13-18(25)17-12-19(26)22(30-5)14-21(17)27-20/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 460.93 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 177172674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).