5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium

C18H18N2O6 — CID 10713390

IUPAC5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
SMILESCOc1ccc(COC2CC(Cc3ccc([N+](=O)[O-])cc3)=[N+]([O-])O2)cc1
InChIInChI=1S/C18H18N2O6/c1-24-17-8-4-14(5-9-17)12-25-18-11-16(20(23)26-18)10-13-2-6-15(7-3-13)19(21)22/h2-9,18H,10-12H2,1H3
InChIKeyMUWYHUUFVAUMMA-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.98
Rot. Bonds7

About 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium

5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium (PubChem CID 10713390) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
PubChem CID10713390
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
SMILESCOc1ccc(COC2CC(Cc3ccc([N+](=O)[O-])cc3)=[N+]([O-])O2)cc1
InChIInChI=1S/C18H18N2O6/c1-24-17-8-4-14(5-9-17)12-25-18-11-16(20(23)26-18)10-13-2-6-15(7-3-13)19(21)22/h2-9,18H,10-12H2,1H3
InChIKeyMUWYHUUFVAUMMA-UHFFFAOYSA-N
XLogP2.98
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.98
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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Related Compounds

1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium
CID 10936258
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
[(2R,3R,4R,6R)-6-[(4-methoxyphenyl)methoxy]-2-methyl-3-[[(2S,3S,6S)-2-methyl-3-(4-nitrobenzoyl)oxy-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-4-yl] 4-nitrobenzoate
CID 25112322
[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate
CID 24741484
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The IUPAC name of 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium (CID 10713390) is 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium.
What is the SMILES notation for 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The canonical SMILES for 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium is COc1ccc(COC2CC(Cc3ccc([N+](=O)[O-])cc3)=[N+]([O-])O2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The InChIKey is MUWYHUUFVAUMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-24-17-8-4-14(5-9-17)12-25-18-11-16(20(23)26-18)10-13-2-6-15(7-3-13)19(21)22/h2-9,18H,10-12H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium has a molecular weight of 358.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium is sourced from PubChem (CID 10713390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).