tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate

C25H26ClFN2O4 — CID 177173149

IUPACtert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(OCC4CN(C(=O)OC(C)(C)C)C4)cc3)cc(Cl)c2cc1F
InChIInChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(30)29-12-15(13-29)14-32-17-7-5-16(6-8-17)21-10-19(26)18-9-20(27)23(31-4)11-22(18)28-21/h5-11,15H,12-14H2,1-4H3
InChIKeyUCXXAUWYBQHTQK-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 177173149) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate
PubChem CID177173149
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Nametert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(OCC4CN(C(=O)OC(C)(C)C)C4)cc3)cc(Cl)c2cc1F
InChIInChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(30)29-12-15(13-29)14-32-17-7-5-16(6-8-17)21-10-19(26)18-9-20(27)23(31-4)11-22(18)28-21/h5-11,15H,12-14H2,1-4H3
InChIKeyUCXXAUWYBQHTQK-UHFFFAOYSA-N
XLogP5.95
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate (CID 177173149) is tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate is COc1cc2nc(-c3ccc(OCC4CN(C(=O)OC(C)(C)C)C4)cc3)cc(Cl)c2cc1F.
What is the InChIKey of tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is UCXXAUWYBQHTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(30)29-12-15(13-29)14-32-17-7-5-16(6-8-17)21-10-19(26)18-9-20(27)23(31-4)11-22(18)28-21/h5-11,15H,12-14H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 472.94 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 177173149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).