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

C23H18N2O5 — CID 26698654

IUPAC(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18N2O5/c26-21-15-29-20-9-5-4-8-19(20)25(21)14-22(27)30-18-12-10-17(11-13-18)24-23(28)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)
InChIKeyTVTSXPFYVJESRX-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.27
Rot. Bonds5

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

(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 26698654) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID26698654
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18N2O5/c26-21-15-29-20-9-5-4-8-19(20)25(21)14-22(27)30-18-12-10-17(11-13-18)24-23(28)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)
InChIKeyTVTSXPFYVJESRX-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886677
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321740
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321705
naphthalen-1-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886676
(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41171491
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321671

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 26698654) is (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is O=C(CN1C(=O)COc2ccccc21)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is TVTSXPFYVJESRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c26-21-15-29-20-9-5-4-8-19(20)25(21)14-22(27)30-18-12-10-17(11-13-18)24-23(28)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28).
What are the key properties of (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 402.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 26698654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).