ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate

C15H14FNO3 — CID 167661123

IUPACethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)cc(CC)c2cnccc12
InChIInChI=1S/C15H14FNO3/c1-3-9-7-12(16)13(14(18)15(19)20-4-2)10-5-6-17-8-11(9)10/h5-8H,3-4H2,1-2H3
InChIKeyRYYPIJUKLOEXLS-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate

ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate (PubChem CID 167661123) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate
PubChem CID167661123
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Nameethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)cc(CC)c2cnccc12
InChIInChI=1S/C15H14FNO3/c1-3-9-7-12(16)13(14(18)15(19)20-4-2)10-5-6-17-8-11(9)10/h5-8H,3-4H2,1-2H3
InChIKeyRYYPIJUKLOEXLS-UHFFFAOYSA-N
XLogP2.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate (CID 167661123) is ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c(F)cc(CC)c2cnccc12.
What is the InChIKey of ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate?
The InChIKey is RYYPIJUKLOEXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c1-3-9-7-12(16)13(14(18)15(19)20-4-2)10-5-6-17-8-11(9)10/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate?
ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate has a molecular weight of 275.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-ethyl-6-fluoroisoquinolin-5-yl)-2-oxoacetate is sourced from PubChem (CID 167661123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).