2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C18H17ClO6 — CID 33419624

IUPAC2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCCOc2cccc(Cl)c2)cc2c1OCCO2
InChIInChI=1S/C18H17ClO6/c1-21-15-9-12(10-16-17(15)24-7-6-23-16)18(20)25-8-5-22-14-4-2-3-13(19)11-14/h2-4,9-11H,5-8H2,1H3
InChIKeyADJLEJYDTHOUIV-UHFFFAOYSA-N
MW364.78 g/mol
LogP3.36
Rot. Bonds6

About 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 33419624) has the molecular formula C18H17ClO6 and a molecular weight of 364.78 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID33419624
Molecular FormulaC18H17ClO6
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCCOc2cccc(Cl)c2)cc2c1OCCO2
InChIInChI=1S/C18H17ClO6/c1-21-15-9-12(10-16-17(15)24-7-6-23-16)18(20)25-8-5-22-14-4-2-3-13(19)11-14/h2-4,9-11H,5-8H2,1H3
InChIKeyADJLEJYDTHOUIV-UHFFFAOYSA-N
XLogP3.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066844
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066853
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782296
2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
CID 16523899
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067203
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782282
2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311311
N-(5-chloro-2-methoxyphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777203
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 27561308
methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 160726810

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 33419624) is 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCCOc2cccc(Cl)c2)cc2c1OCCO2.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is ADJLEJYDTHOUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO6/c1-21-15-9-12(10-16-17(15)24-7-6-23-16)18(20)25-8-5-22-14-4-2-3-13(19)11-14/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 364.78 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 33419624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).