ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate

C13H15ClO5 — CID 117462323

IUPACethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc2c(c(Cl)c1CC)OCO2
InChIInChI=1S/C13H15ClO5/c1-3-7-8(11(15)13(16)17-4-2)5-9-12(10(7)14)19-6-18-9/h5,11,15H,3-4,6H2,1-2H3
InChIKeyOVJPXQVVMWYSTH-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate

ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate (PubChem CID 117462323) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
PubChem CID117462323
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Nameethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc2c(c(Cl)c1CC)OCO2
InChIInChI=1S/C13H15ClO5/c1-3-7-8(11(15)13(16)17-4-2)5-9-12(10(7)14)19-6-18-9/h5,11,15H,3-4,6H2,1-2H3
InChIKeyOVJPXQVVMWYSTH-UHFFFAOYSA-N
XLogP2.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117358658
(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478459
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117462314
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate (CID 117462323) is ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc2c(c(Cl)c1CC)OCO2.
What is the InChIKey of ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The InChIKey is OVJPXQVVMWYSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-3-7-8(11(15)13(16)17-4-2)5-9-12(10(7)14)19-6-18-9/h5,11,15H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate has a molecular weight of 286.71 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117462323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).