3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole

C17H16N2O5 — CID 2815774

IUPAC3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NOC(COc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3
InChIKeyYVQXLBJIPYSRSE-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.18
Rot. Bonds6

About 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole

3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 2815774) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
PubChem CID2815774
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NOC(COc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3
InChIKeyYVQXLBJIPYSRSE-UHFFFAOYSA-N
XLogP3.18
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole (CID 2815774) is 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole is COc1ccc(C2=NOC(COc3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is YVQXLBJIPYSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 328.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 2815774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).