4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one

C19H19NO2 — CID 162415804

IUPAC4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
SMILESCC(=O)CCC1(C)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C19H19NO2/c1-14(21)12-13-19(2)16-10-6-7-11-17(16)20-18(22-19)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyFUEXIZYXFGMVFQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.38
Rot. Bonds4

About 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one

4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one (PubChem CID 162415804) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
PubChem CID162415804
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
SMILESCC(=O)CCC1(C)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C19H19NO2/c1-14(21)12-13-19(2)16-10-6-7-11-17(16)20-18(22-19)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyFUEXIZYXFGMVFQ-UHFFFAOYSA-N
XLogP4.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one?
The IUPAC name of 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one (CID 162415804) is 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one.
What is the SMILES notation for 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one?
The canonical SMILES for 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one is CC(=O)CCC1(C)OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one?
The InChIKey is FUEXIZYXFGMVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-14(21)12-13-19(2)16-10-6-7-11-17(16)20-18(22-19)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one?
4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one has a molecular weight of 293.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one is sourced from PubChem (CID 162415804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).