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

C24H24ClFN2O4 — CID 177173501

IUPACtert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(OC4CN(C(=O)OC(C)(C)C)C4)cc3)cc(Cl)c2cc1F
InChIInChI=1S/C24H24ClFN2O4/c1-24(2,3)32-23(29)28-12-16(13-28)31-15-7-5-14(6-8-15)20-10-18(25)17-9-19(26)22(30-4)11-21(17)27-20/h5-11,16H,12-13H2,1-4H3
InChIKeyYENNCLSHFZGPNF-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.70
Rot. Bonds4

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

tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate (PubChem CID 177173501) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate
PubChem CID177173501
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Nametert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc(OC4CN(C(=O)OC(C)(C)C)C4)cc3)cc(Cl)c2cc1F
InChIInChI=1S/C24H24ClFN2O4/c1-24(2,3)32-23(29)28-12-16(13-28)31-15-7-5-14(6-8-15)20-10-18(25)17-9-19(26)22(30-4)11-21(17)27-20/h5-11,16H,12-13H2,1-4H3
InChIKeyYENNCLSHFZGPNF-UHFFFAOYSA-N
XLogP5.70
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.70
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]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate (CID 177173501) is tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate is COc1cc2nc(-c3ccc(OC4CN(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]azetidine-1-carboxylate?
The InChIKey is YENNCLSHFZGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-24(2,3)32-23(29)28-12-16(13-28)31-15-7-5-14(6-8-15)20-10-18(25)17-9-19(26)22(30-4)11-21(17)27-20/h5-11,16H,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)phenoxy]azetidine-1-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 5.70, 4 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]azetidine-1-carboxylate is sourced from PubChem (CID 177173501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).