8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium

C20H16NO2+ — CID 22968394

IUPAC8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1
InChIInChI=1S/C20H16NO2/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18/h1-14H,15H2/q+1
InChIKeyLEUZYTZDMSGHHJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.59
Rot. Bonds3

About 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium

8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968394) has the molecular formula C20H16NO2+ and a molecular weight of 302.35 g/mol. Its IUPAC name is 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968394
Molecular FormulaC20H16NO2+
Molecular Weight302.35 g/mol
Exact Mass302.12
IUPAC Name8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1
InChIInChI=1S/C20H16NO2/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18/h1-14H,15H2/q+1
InChIKeyLEUZYTZDMSGHHJ-UHFFFAOYSA-N
XLogP4.59
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.59
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 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968394) is 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1.
What is the InChIKey of 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is LEUZYTZDMSGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18/h1-14H,15H2/q+1.
What are the key properties of 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 302.35 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).