3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

C18H16N2O6 — CID 169224083

IUPAC3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)no2)cc(OC)c1OC
InChIInChI=1S/C18H16N2O6/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(19-26-15)11-5-4-6-13(7-11)20(21)22/h4-10H,1-3H3
InChIKeyYZXSCJRNDOHBKR-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.94
Rot. Bonds6

About 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 169224083) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID169224083
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)no2)cc(OC)c1OC
InChIInChI=1S/C18H16N2O6/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(19-26-15)11-5-4-6-13(7-11)20(21)22/h4-10H,1-3H3
InChIKeyYZXSCJRNDOHBKR-UHFFFAOYSA-N
XLogP3.94
TPSA96.86 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 ≤ 53.94
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

3-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-5-(3-nitrophenyl)-1,2-oxazole
CID 175588487
5-methoxy-3-(3-nitrophenyl)-1,2-oxazole
CID 154683649
3-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 91309550
3-(4-iodophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 90718317
2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenol
CID 11337247
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
3-(1-methylindol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 91549721
5-(3-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 142469500
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 169224083) is 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)no2)cc(OC)c1OC.
What is the InChIKey of 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is YZXSCJRNDOHBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(19-26-15)11-5-4-6-13(7-11)20(21)22/h4-10H,1-3H3.
What are the key properties of 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 356.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 169224083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).