ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate

C15H17NO6 — CID 67576848

IUPACethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)COc2ccc(OC(C)=O)cc21
InChIInChI=1S/C15H17NO6/c1-3-20-15(19)6-7-16-12-8-11(22-10(2)17)4-5-13(12)21-9-14(16)18/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyIMXYXJHVJNZFHB-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.29
Rot. Bonds5

About ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate

ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 67576848) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID67576848
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Nameethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)COc2ccc(OC(C)=O)cc21
InChIInChI=1S/C15H17NO6/c1-3-20-15(19)6-7-16-12-8-11(22-10(2)17)4-5-13(12)21-9-14(16)18/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyIMXYXJHVJNZFHB-UHFFFAOYSA-N
XLogP1.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 174609126
ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate
CID 117100022
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride
CID 68977188
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 67576848) is ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate is CCOC(=O)CCN1C(=O)COc2ccc(OC(C)=O)cc21.
What is the InChIKey of ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is IMXYXJHVJNZFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-3-20-15(19)6-7-16-12-8-11(22-10(2)17)4-5-13(12)21-9-14(16)18/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate?
ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 307.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 67576848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).