ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C18H23NO5 — CID 28816383

IUPACethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)OCC)C(=O)C(C)(C)O2
InChIInChI=1S/C18H23NO5/c1-5-7-14(20)12-8-9-15-13(10-12)19(11-16(21)23-6-2)17(22)18(3,4)24-15/h8-10H,5-7,11H2,1-4H3
InChIKeySWTOWMMMDPUBEA-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 28816383) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID28816383
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)OCC)C(=O)C(C)(C)O2
InChIInChI=1S/C18H23NO5/c1-5-7-14(20)12-8-9-15-13(10-12)19(11-16(21)23-6-2)17(22)18(3,4)24-15/h8-10H,5-7,11H2,1-4H3
InChIKeySWTOWMMMDPUBEA-UHFFFAOYSA-N
XLogP2.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28816416
2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide
CID 28816413
ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 10565265
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 174609126
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1450861
benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222917
benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222952
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 28816383) is ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CCCC(=O)c1ccc2c(c1)N(CC(=O)OCC)C(=O)C(C)(C)O2.
What is the InChIKey of ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is SWTOWMMMDPUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-7-14(20)12-8-9-15-13(10-12)19(11-16(21)23-6-2)17(22)18(3,4)24-15/h8-10H,5-7,11H2,1-4H3.
What are the key properties of ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 333.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 28816383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).