1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone

C17H19ClN2O4 — CID 108727006

IUPAC1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C17H19ClN2O4/c1-22-8-9-23-11-16(21)20-7-6-15-14(10-20)17(24-19-15)12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3
InChIKeyOVBISRHTIKYCPO-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.54
Rot. Bonds6

About 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone

1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 108727006) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID108727006
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C17H19ClN2O4/c1-22-8-9-23-11-16(21)20-7-6-15-14(10-20)17(24-19-15)12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3
InChIKeyOVBISRHTIKYCPO-UHFFFAOYSA-N
XLogP2.54
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727106
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
CID 108727085
2-(2,5-dichlorophenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751267
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 108727008
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108743467
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone
CID 108751068
methyl 4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727269
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108726977
3-(4-chlorophenyl)-N-cyclohexyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 108780445
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-propylphenoxy)ethanone
CID 108751269
4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 108743497

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone (CID 108727006) is 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCc2noc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is OVBISRHTIKYCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-22-8-9-23-11-16(21)20-7-6-15-14(10-20)17(24-19-15)12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone?
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 350.80 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 108727006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).