5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one

C21H19NO2 — CID 3792807

IUPAC5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21
InChIInChI=1S/C21H19NO2/c1-3-21(2)13-15-11-7-8-12-16(15)18-17(21)20(23)24-19(22-18)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3
InChIKeyAUEWKWSWSOPFQW-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.59
Rot. Bonds2

About 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one

5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one (PubChem CID 3792807) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one
PubChem CID3792807
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21
InChIInChI=1S/C21H19NO2/c1-3-21(2)13-15-11-7-8-12-16(15)18-17(21)20(23)24-19(22-18)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3
InChIKeyAUEWKWSWSOPFQW-UHFFFAOYSA-N
XLogP4.59
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
The IUPAC name of 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one (CID 3792807) is 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
The canonical SMILES for 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one is CCC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21.
What is the InChIKey of 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
The InChIKey is AUEWKWSWSOPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-3-21(2)13-15-11-7-8-12-16(15)18-17(21)20(23)24-19(22-18)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3.
What are the key properties of 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one has a molecular weight of 317.39 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one is sourced from PubChem (CID 3792807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).