ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

C18H23NO6 — CID 174609126

IUPACethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)C(C)(C)Oc2ccc(OC(C)=O)cc21
InChIInChI=1S/C18H23NO6/c1-5-23-16(21)7-6-10-19-14-11-13(24-12(2)20)8-9-15(14)25-18(3,4)17(19)22/h8-9,11H,5-7,10H2,1-4H3
InChIKeyFAHAHJWLFDELQG-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.46
Rot. Bonds6

About ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (PubChem CID 174609126) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
PubChem CID174609126
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)C(C)(C)Oc2ccc(OC(C)=O)cc21
InChIInChI=1S/C18H23NO6/c1-5-23-16(21)7-6-10-19-14-11-13(24-12(2)20)8-9-15(14)25-18(3,4)17(19)22/h8-9,11H,5-7,10H2,1-4H3
InChIKeyFAHAHJWLFDELQG-UHFFFAOYSA-N
XLogP2.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate with MolForge

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Related Compounds

ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 11349386
ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 67576848
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
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
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 70837130
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The IUPAC name of ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (CID 174609126) is ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.
What is the SMILES notation for ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The canonical SMILES for ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is CCOC(=O)CCCN1C(=O)C(C)(C)Oc2ccc(OC(C)=O)cc21.
What is the InChIKey of ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The InChIKey is FAHAHJWLFDELQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-5-23-16(21)7-6-10-19-14-11-13(24-12(2)20)8-9-15(14)25-18(3,4)17(19)22/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate has a molecular weight of 349.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is sourced from PubChem (CID 174609126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).