(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate

C17H13NO4 — CID 789612

IUPAC(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(Cc3ccccc3)oc(=O)c2c1
InChIInChI=1S/C17H13NO4/c1-11(19)21-13-7-8-15-14(10-13)17(20)22-16(18-15)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyIVRVIBVIOFFEMD-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.70
Rot. Bonds3

About (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate

(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate (PubChem CID 789612) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate.

Molecular Properties

Compound Name(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate
PubChem CID789612
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(Cc3ccccc3)oc(=O)c2c1
InChIInChI=1S/C17H13NO4/c1-11(19)21-13-7-8-15-14(10-13)17(20)22-16(18-15)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyIVRVIBVIOFFEMD-UHFFFAOYSA-N
XLogP2.70
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 1274423
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 626222
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 752378
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
(2,4-dichloroquinazolin-6-yl) acetate
CID 101166088
triphenylen-2-yl acetate;hydrochloride
CID 142787711
(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
CID 7198791
2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one
CID 3485998

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate?
The IUPAC name of (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate (CID 789612) is (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate.
What is the SMILES notation for (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate?
The canonical SMILES for (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate is CC(=O)Oc1ccc2nc(Cc3ccccc3)oc(=O)c2c1.
What is the InChIKey of (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate?
The InChIKey is IVRVIBVIOFFEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-11(19)21-13-7-8-15-14(10-13)17(20)22-16(18-15)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate?
(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate has a molecular weight of 295.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate is sourced from PubChem (CID 789612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).