ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate

C13H10ClFINO3 — CID 79356762

IUPACethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C13H10ClFINO3/c1-2-19-13(18)12(15)20-11-9(16)6-8(14)7-4-3-5-17-10(7)11/h3-6,12H,2H2,1H3
InChIKeyVATMSNOTHVSGOF-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.73
Rot. Bonds4

About ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate

ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate (PubChem CID 79356762) has the molecular formula C13H10ClFINO3 and a molecular weight of 409.58 g/mol. Its IUPAC name is ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
PubChem CID79356762
Molecular FormulaC13H10ClFINO3
Molecular Weight409.58 g/mol
Exact Mass408.94
IUPAC Nameethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C13H10ClFINO3/c1-2-19-13(18)12(15)20-11-9(16)6-8(14)7-4-3-5-17-10(7)11/h3-6,12H,2H2,1H3
InChIKeyVATMSNOTHVSGOF-UHFFFAOYSA-N
XLogP3.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
CID 97201598
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N'-hydroxyethanimidamide
CID 71319984
8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline
CID 65010820
[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 42971775
4-(5-chloro-7-iodoquinolin-8-yl)oxybutanal
CID 71517386
2-(5-chloro-7-iodoquinolin-8-yl)oxy-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24623003
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 24578687
ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate
CID 91373215
[2-(2-fluorophenyl)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 29343696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate?
The IUPAC name of ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate (CID 79356762) is ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate?
The canonical SMILES for ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate is CCOC(=O)C(F)Oc1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate?
The InChIKey is VATMSNOTHVSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFINO3/c1-2-19-13(18)12(15)20-11-9(16)6-8(14)7-4-3-5-17-10(7)11/h3-6,12H,2H2,1H3.
What are the key properties of ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate?
ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate has a molecular weight of 409.58 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate is sourced from PubChem (CID 79356762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).