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

C23H17NO5 — CID 9095434

IUPAC(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17NO5/c25-21-15-28-20-9-5-4-8-19(20)24(21)14-22(26)29-18-12-10-17(11-13-18)23(27)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyQBOCXZPCXVXSMB-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.25
Rot. Bonds5

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

(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 9095434) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID9095434
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17NO5/c25-21-15-28-20-9-5-4-8-19(20)24(21)14-22(26)29-18-12-10-17(11-13-18)23(27)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyQBOCXZPCXVXSMB-UHFFFAOYSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26698654
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886677
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
naphthalen-1-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886676
(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 18837606
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55543753
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321740
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321644
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886672
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 9095434) is (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is O=C(CN1C(=O)COc2ccccc21)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is QBOCXZPCXVXSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c25-21-15-28-20-9-5-4-8-19(20)24(21)14-22(26)29-18-12-10-17(11-13-18)23(27)16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 387.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 9095434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).