3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium

C22H20NO2+ — CID 20783411

IUPAC3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cc(-c4ccccc4)cc(C)c3OC2)cc1
InChIInChI=1S/C22H20NO2/c1-16-12-18(17-6-4-3-5-7-17)13-19-14-23(15-25-22(16)19)20-8-10-21(24-2)11-9-20/h3-14H,15H2,1-2H3/q+1
InChIKeyGJYUMMXKZAYNFS-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.78
Rot. Bonds3

About 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium

3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20783411) has the molecular formula C22H20NO2+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID20783411
Molecular FormulaC22H20NO2+
Molecular Weight330.41 g/mol
Exact Mass330.15
IUPAC Name3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cc(-c4ccccc4)cc(C)c3OC2)cc1
InChIInChI=1S/C22H20NO2/c1-16-12-18(17-6-4-3-5-7-17)13-19-14-23(15-25-22(16)19)20-8-10-21(24-2)11-9-20/h3-14H,15H2,1-2H3/q+1
InChIKeyGJYUMMXKZAYNFS-UHFFFAOYSA-N
XLogP4.78
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium (CID 20783411) is 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium is COc1ccc([N+]2=Cc3cc(-c4ccccc4)cc(C)c3OC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is GJYUMMXKZAYNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO2/c1-16-12-18(17-6-4-3-5-7-17)13-19-14-23(15-25-22(16)19)20-8-10-21(24-2)11-9-20/h3-14H,15H2,1-2H3/q+1.
What are the key properties of 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium?
3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 330.41 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).