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

C17H15NO3 — CID 175467797

IUPAC(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate
SMILESCC(=O)OC1(C)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C17H15NO3/c1-12(19)20-17(2)14-10-6-7-11-15(14)18-16(21-17)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyVQUOMOQTGGZJAM-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.53
Rot. Bonds2

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

(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate (PubChem CID 175467797) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate.

Molecular Properties

Compound Name(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate
PubChem CID175467797
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate
SMILESCC(=O)OC1(C)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C17H15NO3/c1-12(19)20-17(2)14-10-6-7-11-15(14)18-16(21-17)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyVQUOMOQTGGZJAM-UHFFFAOYSA-N
XLogP3.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate?
The IUPAC name of (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate (CID 175467797) is (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate.
What is the SMILES notation for (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate?
The canonical SMILES for (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate is CC(=O)OC1(C)OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate?
The InChIKey is VQUOMOQTGGZJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(19)20-17(2)14-10-6-7-11-15(14)18-16(21-17)13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate?
(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate has a molecular weight of 281.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate is sourced from PubChem (CID 175467797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).