3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole

C17H15N3O5 — CID 133389712

IUPAC3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(Oc2ccc(OCc3nc(C)no3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O5/c1-11-3-8-16(15(9-11)20(21)22)24-14-6-4-13(5-7-14)23-10-17-18-12(2)19-25-17/h3-9H,10H2,1-2H3
InChIKeySDYNVLUSTDQZLR-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.97
Rot. Bonds6

About 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole

3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole (PubChem CID 133389712) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole
PubChem CID133389712
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(Oc2ccc(OCc3nc(C)no3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O5/c1-11-3-8-16(15(9-11)20(21)22)24-14-6-4-13(5-7-14)23-10-17-18-12(2)19-25-17/h3-9H,10H2,1-2H3
InChIKeySDYNVLUSTDQZLR-UHFFFAOYSA-N
XLogP3.97
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.97
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

1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
CID 82916377
1-[5-(4-methyl-2-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940567
1-[5-(4-methyl-2-nitrophenoxy)-2-pyridinyl]ethanol
CID 83124582
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
2-[(4-fluorophenoxy)methyl]-4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazole
CID 16960575
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 36632101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole (CID 133389712) is 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole is Cc1ccc(Oc2ccc(OCc3nc(C)no3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole?
The InChIKey is SDYNVLUSTDQZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-11-3-8-16(15(9-11)20(21)22)24-14-6-4-13(5-7-14)23-10-17-18-12(2)19-25-17/h3-9H,10H2,1-2H3.
What are the key properties of 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole?
3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole has a molecular weight of 341.32 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133389712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).