methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate

C14H12FNO3 — CID 82666021

IUPACmethyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)nc2ccc(F)cc12
InChIInChI=1S/C14H12FNO3/c1-8-5-11(13(17)7-14(18)19-2)10-6-9(15)3-4-12(10)16-8/h3-6H,7H2,1-2H3
InChIKeyZZAODZSWXBZJSE-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.43
Rot. Bonds3

About methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate

methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate (PubChem CID 82666021) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate
PubChem CID82666021
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Namemethyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)nc2ccc(F)cc12
InChIInChI=1S/C14H12FNO3/c1-8-5-11(13(17)7-14(18)19-2)10-6-9(15)3-4-12(10)16-8/h3-6H,7H2,1-2H3
InChIKeyZZAODZSWXBZJSE-UHFFFAOYSA-N
XLogP2.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate (CID 82666021) is methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cc(C)nc2ccc(F)cc12.
What is the InChIKey of methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate?
The InChIKey is ZZAODZSWXBZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c1-8-5-11(13(17)7-14(18)19-2)10-6-9(15)3-4-12(10)16-8/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate?
methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate has a molecular weight of 261.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-fluoro-2-methylquinolin-4-yl)-3-oxopropanoate is sourced from PubChem (CID 82666021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).