3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium

C18H18NO2+ — CID 21342454

IUPAC3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium
SMILESCOc1ccc([N+]2=C(C)C=C(c3ccccc3)OC2)cc1
InChIInChI=1S/C18H18NO2/c1-14-12-18(15-6-4-3-5-7-15)21-13-19(14)16-8-10-17(20-2)11-9-16/h3-12H,13H2,1-2H3/q+1
InChIKeyALEFJIQMOQBDSP-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.83
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium

3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium (PubChem CID 21342454) has the molecular formula C18H18NO2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium
PubChem CID21342454
Molecular FormulaC18H18NO2+
Molecular Weight280.35 g/mol
Exact Mass280.13
IUPAC Name3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium
SMILESCOc1ccc([N+]2=C(C)C=C(c3ccccc3)OC2)cc1
InChIInChI=1S/C18H18NO2/c1-14-12-18(15-6-4-3-5-7-15)21-13-19(14)16-8-10-17(20-2)11-9-16/h3-12H,13H2,1-2H3/q+1
InChIKeyALEFJIQMOQBDSP-UHFFFAOYSA-N
XLogP3.83
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-2H-1,3-oxazin-3-ium
CID 21342591
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-methoxy-6-phenylnaphthalene
CID 11253308
anisole;1,1'-biphenyl;naphthalene
CID 161250692
4-[2-(4-methoxyphenyl)ethenylidene]-2,6-diphenylpyran
CID 5074511
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium (CID 21342454) is 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium is COc1ccc([N+]2=C(C)C=C(c3ccccc3)OC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium?
The InChIKey is ALEFJIQMOQBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO2/c1-14-12-18(15-6-4-3-5-7-15)21-13-19(14)16-8-10-17(20-2)11-9-16/h3-12H,13H2,1-2H3/q+1.
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium?
3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium has a molecular weight of 280.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methyl-6-phenyl-2H-1,3-oxazin-3-ium is sourced from PubChem (CID 21342454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).