2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate

C16H12Cl2O5 — CID 8012704

IUPAC2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCCOc1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12Cl2O5/c17-11-2-1-3-12(18)15(11)20-6-7-21-16(19)10-4-5-13-14(8-10)23-9-22-13/h1-5,8H,6-7,9H2
InChIKeyJXNJZLVFQZCABP-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.96
Rot. Bonds5

About 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate

2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate (PubChem CID 8012704) has the molecular formula C16H12Cl2O5 and a molecular weight of 355.17 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
PubChem CID8012704
Molecular FormulaC16H12Cl2O5
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCCOc1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12Cl2O5/c17-11-2-1-3-12(18)15(11)20-6-7-21-16(19)10-4-5-13-14(8-10)23-9-22-13/h1-5,8H,6-7,9H2
InChIKeyJXNJZLVFQZCABP-UHFFFAOYSA-N
XLogP3.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
2-(2,6-dichlorophenoxy)ethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204645
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
CID 56528427
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate (CID 8012704) is 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate is O=C(OCCOc1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is JXNJZLVFQZCABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O5/c17-11-2-1-3-12(18)15(11)20-6-7-21-16(19)10-4-5-13-14(8-10)23-9-22-13/h1-5,8H,6-7,9H2.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate?
2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 355.17 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8012704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).