ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate

C13H10Cl2INO3 — CID 83223938

IUPACethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate
SMILESCCOC(=O)COc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C13H10Cl2INO3/c1-2-19-11(18)6-20-13-9(16)5-8(14)7-3-4-10(15)17-12(7)13/h3-5H,2,6H2,1H3
InChIKeyYKWQIOGNSXJOTH-UHFFFAOYSA-N
MW426.04 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate

ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate (PubChem CID 83223938) has the molecular formula C13H10Cl2INO3 and a molecular weight of 426.04 g/mol. Its IUPAC name is ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate
PubChem CID83223938
Molecular FormulaC13H10Cl2INO3
Molecular Weight426.04 g/mol
Exact Mass424.91
IUPAC Nameethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate
SMILESCCOC(=O)COc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C13H10Cl2INO3/c1-2-19-11(18)6-20-13-9(16)5-8(14)7-3-4-10(15)17-12(7)13/h3-5H,2,6H2,1H3
InChIKeyYKWQIOGNSXJOTH-UHFFFAOYSA-N
XLogP4.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.04
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
CID 83172289
6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one
CID 83171643
hydrazinyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
CID 83172049
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
4-(2,5-dichloro-7-iodoquinolin-8-yl)oxypentan-2-one
CID 83224588
[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 42971775
[2-(methylamino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 4595999
1-(5,7-dichloro-2-methylquinolin-8-yl)oxypentan-2-one
CID 62041878
[2-(2-fluorophenyl)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 29343696
ethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 3085207
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate?
The IUPAC name of ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate (CID 83223938) is ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate?
The canonical SMILES for ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate is CCOC(=O)COc1c(I)cc(Cl)c2ccc(Cl)nc12.
What is the InChIKey of ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate?
The InChIKey is YKWQIOGNSXJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2INO3/c1-2-19-11(18)6-20-13-9(16)5-8(14)7-3-4-10(15)17-12(7)13/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate?
ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate has a molecular weight of 426.04 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate is sourced from PubChem (CID 83223938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).