ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate

C13H11ClO6 — CID 117481047

IUPACethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc(C=O)c2c1OCCO2
InChIInChI=1S/C13H11ClO6/c1-2-18-13(17)10(16)9-8(14)5-7(6-15)11-12(9)20-4-3-19-11/h5-6H,2-4H2,1H3
InChIKeyQOFTVURCZCEJNT-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate

ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate (PubChem CID 117481047) has the molecular formula C13H11ClO6 and a molecular weight of 298.68 g/mol. Its IUPAC name is ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
PubChem CID117481047
Molecular FormulaC13H11ClO6
Molecular Weight298.68 g/mol
Exact Mass298.02
IUPAC Nameethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc(C=O)c2c1OCCO2
InChIInChI=1S/C13H11ClO6/c1-2-18-13(17)10(16)9-8(14)5-7(6-15)11-12(9)20-4-3-19-11/h5-6H,2-4H2,1H3
InChIKeyQOFTVURCZCEJNT-UHFFFAOYSA-N
XLogP1.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117497749
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117383240
6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
CID 117392013
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117460092
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
CID 117484389
ethyl 2-(4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetate
CID 117471886
5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 117452300
ethyl 2-(2,5-dichloro-4-formylphenyl)acetate
CID 171006251
ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 117458127
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate (CID 117481047) is ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c(Cl)cc(C=O)c2c1OCCO2.
What is the InChIKey of ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
The InChIKey is QOFTVURCZCEJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO6/c1-2-18-13(17)10(16)9-8(14)5-7(6-15)11-12(9)20-4-3-19-11/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate has a molecular weight of 298.68 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate is sourced from PubChem (CID 117481047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).