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

C20H16ClN3O5 — CID 108727085

IUPAC1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H16ClN3O5/c21-14-3-1-13(2-4-14)20-17-11-23(10-9-18(17)22-29-20)19(25)12-28-16-7-5-15(6-8-16)24(26)27/h1-8H,9-12H2
InChIKeyZHYAZYYOMKUTSH-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.87
Rot. Bonds5

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

1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 108727085) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID108727085
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H16ClN3O5/c21-14-3-1-13(2-4-14)20-17-11-23(10-9-18(17)22-29-20)19(25)12-28-16-7-5-15(6-8-16)24(26)27/h1-8H,9-12H2
InChIKeyZHYAZYYOMKUTSH-UHFFFAOYSA-N
XLogP3.87
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-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-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727106
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone
CID 108751068
(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 108727115
(E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108751139
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-ethoxyphenyl)methanone
CID 108765778
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-4-(4-ethylphenoxy)butan-1-one
CID 108765849
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108726982
3-(4-chlorophenyl)-N-cyclohexyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 108780445
2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108727151

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-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone (CID 108727085) is 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)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-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)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-(4-nitrophenoxy)ethanone?
The InChIKey is ZHYAZYYOMKUTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c21-14-3-1-13(2-4-14)20-17-11-23(10-9-18(17)22-29-20)19(25)12-28-16-7-5-15(6-8-16)24(26)27/h1-8H,9-12H2.
What are the key properties of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone?
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 413.82 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 108727085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).