methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate

C17H13NO4 — CID 24762081

IUPACmethyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H13NO4/c1-21-17(20)12-8-6-11(7-9-12)10-15-16(19)18-13-4-2-3-5-14(13)22-15/h2-10H,1H3,(H,18,19)/b15-10-
InChIKeyBYZCUZUAQPUSLR-GDNBJRDFSA-N
MW295.29 g/mol
LogP2.85
Rot. Bonds2

About methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate

methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate (PubChem CID 24762081) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate
PubChem CID24762081
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namemethyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C17H13NO4/c1-21-17(20)12-8-6-11(7-9-12)10-15-16(19)18-13-4-2-3-5-14(13)22-15/h2-10H,1H3,(H,18,19)/b15-10-
InChIKeyBYZCUZUAQPUSLR-GDNBJRDFSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate with MolForge

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Related Compounds

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CID 26391
Benzenepropanamide, N-(2-methoxyphenyl)-beta-oxo-
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CID 3254714
4-[(4-methylphenyl)carbonyl]-2-phenyl-2H-1,4-benzoxazin-3(4H)-one
CID 5157550
(2-Benzamidophenyl) benzoate
CID 226518
Acetamide, 2-(4-acetylphenoxy)-N-phenyl-
CID 204987
Methyl 4-[(2-phenoxypropanoyl)amino]benzoate
CID 2867477
2-Iodo-2'-methoxybenzanilide
CID 615893
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
N-(3-acetylphenyl)-4-oxo-4H-chromene-2-carboxamide
CID 895668

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate (CID 24762081) is methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\Oc3ccccc3NC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate?
The InChIKey is BYZCUZUAQPUSLR-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13NO4/c1-21-17(20)12-8-6-11(7-9-12)10-15-16(19)18-13-4-2-3-5-14(13)22-15/h2-10H,1H3,(H,18,19)/b15-10-.
What are the key properties of methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate has a molecular weight of 295.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoate is sourced from PubChem (CID 24762081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).