[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate

C18H16N2O6 — CID 139248789

IUPAC[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
SMILESCOc1ccc(C2=NOC(COC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C18H16N2O6/c1-24-15-8-4-12(5-9-15)17-10-16(26-19-17)11-25-18(21)13-2-6-14(7-3-13)20(22)23/h2-9,16H,10-11H2,1H3
InChIKeyVSGIJDZRIBLMOU-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.95
Rot. Bonds6

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

[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate (PubChem CID 139248789) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
PubChem CID139248789
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
SMILESCOc1ccc(C2=NOC(COC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C18H16N2O6/c1-24-15-8-4-12(5-9-15)17-10-16(26-19-17)11-25-18(21)13-2-6-14(7-3-13)20(22)23/h2-9,16H,10-11H2,1H3
InChIKeyVSGIJDZRIBLMOU-UHFFFAOYSA-N
XLogP2.95
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 2815773
(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
CID 1256400
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443
2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate (CID 139248789) is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate is COc1ccc(C2=NOC(COC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
The InChIKey is VSGIJDZRIBLMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-24-15-8-4-12(5-9-15)17-10-16(26-19-17)11-25-18(21)13-2-6-14(7-3-13)20(22)23/h2-9,16H,10-11H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate has a molecular weight of 356.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 139248789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).