2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone

C25H27FN2O4 — CID 108751259

IUPAC2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCc3noc(-c4ccc(F)cc4)c3C2)c(C(C)(C)C)c1
InChIInChI=1S/C25H27FN2O4/c1-25(2,3)20-13-18(30-4)9-10-22(20)31-15-23(29)28-12-11-21-19(14-28)24(32-27-21)16-5-7-17(26)8-6-16/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyQLSVIXQQCUHQFL-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.75
Rot. Bonds5

About 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone

2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 108751259) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID108751259
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCc3noc(-c4ccc(F)cc4)c3C2)c(C(C)(C)C)c1
InChIInChI=1S/C25H27FN2O4/c1-25(2,3)20-13-18(30-4)9-10-22(20)31-15-23(29)28-12-11-21-19(14-28)24(32-27-21)16-5-7-17(26)8-6-16/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyQLSVIXQQCUHQFL-UHFFFAOYSA-N
XLogP4.75
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-propylphenoxy)ethanone
CID 108751269
2-(2,5-dichlorophenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751267
methyl 4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727269
2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743352
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(2-methoxyphenyl)methanone
CID 108751163
2-chloro-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108727198
prop-2-enyl 3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 108727187
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 108727006
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
CID 108727085
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108751147
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-propan-2-ylphenyl)methanone
CID 108727184

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (CID 108751259) is 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is COc1ccc(OCC(=O)N2CCc3noc(-c4ccc(F)cc4)c3C2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is QLSVIXQQCUHQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-25(2,3)20-13-18(30-4)9-10-22(20)31-15-23(29)28-12-11-21-19(14-28)24(32-27-21)16-5-7-17(26)8-6-16/h5-10,13H,11-12,14-15H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 438.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 108751259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).