[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate

C21H18ClN3O6 — CID 16605188

IUPAC[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18ClN3O6/c22-16-4-1-14(2-5-16)18-12-17(31-23-18)13-30-21(26)15-3-6-19(20(11-15)25(27)28)24-7-9-29-10-8-24/h1-6,11-12H,7-10,13H2
InChIKeyQUQSYEWTYJUBQH-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.10
Rot. Bonds6

About [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate

[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 16605188) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID16605188
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18ClN3O6/c22-16-4-1-14(2-5-16)18-12-17(31-23-18)13-30-21(26)15-3-6-19(20(11-15)25(27)28)24-7-9-29-10-8-24/h1-6,11-12H,7-10,13H2
InChIKeyQUQSYEWTYJUBQH-UHFFFAOYSA-N
XLogP4.10
TPSA107.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
[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
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate (CID 16605188) is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate is O=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is QUQSYEWTYJUBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c22-16-4-1-14(2-5-16)18-12-17(31-23-18)13-30-21(26)15-3-6-19(20(11-15)25(27)28)24-7-9-29-10-8-24/h1-6,11-12H,7-10,13H2.
What are the key properties of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate?
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 443.84 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 16605188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).