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

C22H21NO2 — CID 1343621

IUPAC5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21
InChIInChI=1S/C22H21NO2/c1-3-22(4-2)14-16-12-8-9-13-17(16)19-18(22)21(24)25-20(23-19)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyMVQUVISFHVBFTO-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.98
Rot. Bonds3

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

5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one (PubChem CID 1343621) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one.

Molecular Properties

Compound Name5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one
PubChem CID1343621
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21
InChIInChI=1S/C22H21NO2/c1-3-22(4-2)14-16-12-8-9-13-17(16)19-18(22)21(24)25-20(23-19)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyMVQUVISFHVBFTO-UHFFFAOYSA-N
XLogP4.98
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
The IUPAC name of 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one (CID 1343621) is 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one.
What is the SMILES notation for 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
The canonical SMILES for 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one is CCC1(CC)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21.
What is the InChIKey of 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
The InChIKey is MVQUVISFHVBFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-22(4-2)14-16-12-8-9-13-17(16)19-18(22)21(24)25-20(23-19)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one?
5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one has a molecular weight of 331.42 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-phenyl-6H-benzo[h][3,1]benzoxazin-4-one is sourced from PubChem (CID 1343621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).