ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate

C13H15ClO5 — CID 117462314

IUPACethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)c2c(c1C)OCCO2
InChIInChI=1S/C13H15ClO5/c1-3-17-13(16)10(15)8-6-9(14)12-11(7(8)2)18-4-5-19-12/h6,10,15H,3-5H2,1-2H3
InChIKeySJYVVFDEBCHURT-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.02
Rot. Bonds3

About ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate

ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate (PubChem CID 117462314) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
PubChem CID117462314
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Nameethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)c2c(c1C)OCCO2
InChIInChI=1S/C13H15ClO5/c1-3-17-13(16)10(15)8-6-9(14)12-11(7(8)2)18-4-5-19-12/h6,10,15H,3-5H2,1-2H3
InChIKeySJYVVFDEBCHURT-UHFFFAOYSA-N
XLogP2.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
2-amino-2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84704105
ethyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117358770
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 117383481
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate (CID 117462314) is ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(Cl)c2c(c1C)OCCO2.
What is the InChIKey of ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The InChIKey is SJYVVFDEBCHURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-3-17-13(16)10(15)8-6-9(14)12-11(7(8)2)18-4-5-19-12/h6,10,15H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate has a molecular weight of 286.71 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate is sourced from PubChem (CID 117462314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).