ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate

C14H12Cl2INO3 — CID 83172289

IUPACethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
SMILESCCOC(=O)CCOc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C14H12Cl2INO3/c1-2-20-12(19)5-6-21-14-10(17)7-9(15)8-3-4-11(16)18-13(8)14/h3-4,7H,2,5-6H2,1H3
InChIKeyWMFJZGNTHCSWHE-UHFFFAOYSA-N
MW440.06 g/mol
LogP4.48
Rot. Bonds5

About ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate

ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate (PubChem CID 83172289) has the molecular formula C14H12Cl2INO3 and a molecular weight of 440.06 g/mol. Its IUPAC name is ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
PubChem CID83172289
Molecular FormulaC14H12Cl2INO3
Molecular Weight440.06 g/mol
Exact Mass438.92
IUPAC Nameethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
SMILESCCOC(=O)CCOc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C14H12Cl2INO3/c1-2-20-12(19)5-6-21-14-10(17)7-9(15)8-3-4-11(16)18-13(8)14/h3-4,7H,2,5-6H2,1H3
InChIKeyWMFJZGNTHCSWHE-UHFFFAOYSA-N
XLogP4.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.06
LogP ≤ 54.48
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 2-(2,5-dichloro-7-iodoquinolin-8-yl)oxyacetate
CID 83223938
hydrazinyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
CID 83172049
6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one
CID 83171643
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164
4-(2,5-dichloro-7-iodoquinolin-8-yl)oxypentan-2-one
CID 83224588
methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate
CID 83224029
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
1-(5,7-dichloro-2-methylquinolin-8-yl)oxypentan-2-one
CID 62041878
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate?
The IUPAC name of ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate (CID 83172289) is ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate.
What is the SMILES notation for ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate?
The canonical SMILES for ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate is CCOC(=O)CCOc1c(I)cc(Cl)c2ccc(Cl)nc12.
What is the InChIKey of ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate?
The InChIKey is WMFJZGNTHCSWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2INO3/c1-2-20-12(19)5-6-21-14-10(17)7-9(15)8-3-4-11(16)18-13(8)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate?
ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate has a molecular weight of 440.06 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate is sourced from PubChem (CID 83172289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).