8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

C17H15NO4 — CID 21100136

IUPAC8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cc(OCc2ccccc2)cc2c1OCC(=O)N2
InChIInChI=1S/C17H15NO4/c1-11(19)14-7-13(21-9-12-5-3-2-4-6-12)8-15-17(14)22-10-16(20)18-15/h2-8H,9-10H2,1H3,(H,18,20)
InChIKeyURTYAHMRXXVHKS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.80
Rot. Bonds4

About 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one (PubChem CID 21100136) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
PubChem CID21100136
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cc(OCc2ccccc2)cc2c1OCC(=O)N2
InChIInChI=1S/C17H15NO4/c1-11(19)14-7-13(21-9-12-5-3-2-4-6-12)8-15-17(14)22-10-16(20)18-15/h2-8H,9-10H2,1H3,(H,18,20)
InChIKeyURTYAHMRXXVHKS-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one (CID 21100136) is 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one is CC(=O)c1cc(OCc2ccccc2)cc2c1OCC(=O)N2.
What is the InChIKey of 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is URTYAHMRXXVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11(19)14-7-13(21-9-12-5-3-2-4-6-12)8-15-17(14)22-10-16(20)18-15/h2-8H,9-10H2,1H3,(H,18,20).
What are the key properties of 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 297.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 21100136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).