ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate

C15H16F2O5 — CID 117499983

IUPACethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1C(C)(F)F)OCCCO2
InChIInChI=1S/C15H16F2O5/c1-3-20-14(19)13(18)9-7-11-12(22-6-4-5-21-11)8-10(9)15(2,16)17/h7-8H,3-6H2,1-2H3
InChIKeyZLPGZGKWNPVZJK-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.71
Rot. Bonds4

About ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate

ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate (PubChem CID 117499983) has the molecular formula C15H16F2O5 and a molecular weight of 314.28 g/mol. Its IUPAC name is ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
PubChem CID117499983
Molecular FormulaC15H16F2O5
Molecular Weight314.28 g/mol
Exact Mass314.10
IUPAC Nameethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1C(C)(F)F)OCCCO2
InChIInChI=1S/C15H16F2O5/c1-3-20-14(19)13(18)9-7-11-12(22-6-4-5-21-11)8-10(9)15(2,16)17/h7-8H,3-6H2,1-2H3
InChIKeyZLPGZGKWNPVZJK-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone
CID 84710170
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
CID 131846213
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
CID 117404212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate (CID 117499983) is ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc2c(cc1C(C)(F)F)OCCCO2.
What is the InChIKey of ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate?
The InChIKey is ZLPGZGKWNPVZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O5/c1-3-20-14(19)13(18)9-7-11-12(22-6-4-5-21-11)8-10(9)15(2,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate?
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate has a molecular weight of 314.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate is sourced from PubChem (CID 117499983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).