ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate

C17H21NO6 — CID 101261137

IUPACethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)CCCN1C(=O)C(C(=O)OCC)Oc2ccccc21
InChIInChI=1S/C17H21NO6/c1-3-22-14(19)10-7-11-18-12-8-5-6-9-13(12)24-15(16(18)20)17(21)23-4-2/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3
InChIKeyYLGPWBOJTZNZQD-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.69
Rot. Bonds7

About ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate

ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate (PubChem CID 101261137) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate
PubChem CID101261137
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Nameethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)CCCN1C(=O)C(C(=O)OCC)Oc2ccccc21
InChIInChI=1S/C17H21NO6/c1-3-22-14(19)10-7-11-18-12-8-5-6-9-13(12)24-15(16(18)20)17(21)23-4-2/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3
InChIKeyYLGPWBOJTZNZQD-UHFFFAOYSA-N
XLogP1.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10662803
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
4-(1,3-dioxoisoindol-2-yl)butyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923619
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
CID 10380244
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate (CID 101261137) is ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate is CCOC(=O)CCCN1C(=O)C(C(=O)OCC)Oc2ccccc21.
What is the InChIKey of ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate?
The InChIKey is YLGPWBOJTZNZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-22-14(19)10-7-11-18-12-8-5-6-9-13(12)24-15(16(18)20)17(21)23-4-2/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate?
ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 101261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).