ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate

C13H14O5 — CID 117378467

IUPACethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1OCCCO2
InChIInChI=1S/C13H14O5/c1-2-16-13(15)11(14)9-5-3-6-10-12(9)18-8-4-7-17-10/h3,5-6H,2,4,7-8H2,1H3
InChIKeyWFRVMGKCCFQBTI-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.59
Rot. Bonds3

About ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate

ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate (PubChem CID 117378467) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
PubChem CID117378467
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1OCCCO2
InChIInChI=1S/C13H14O5/c1-2-16-13(15)11(14)9-5-3-6-10-12(9)18-8-4-7-17-10/h3,5-6H,2,4,7-8H2,1H3
InChIKeyWFRVMGKCCFQBTI-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117383240
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 15613478
ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
CID 117415561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate (CID 117378467) is ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc2c1OCCCO2.
What is the InChIKey of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate?
The InChIKey is WFRVMGKCCFQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-16-13(15)11(14)9-5-3-6-10-12(9)18-8-4-7-17-10/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate?
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate has a molecular weight of 250.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate is sourced from PubChem (CID 117378467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).