ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate

C14H11F2NO3 — CID 63095632

IUPACethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C14H11F2NO3/c1-2-20-13(19)14(15,16)12(18)10-5-6-11-9(8-10)4-3-7-17-11/h3-8H,2H2,1H3
InChIKeyBXWXYJKALGIZCD-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.62
Rot. Bonds4

About ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate

ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate (PubChem CID 63095632) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
PubChem CID63095632
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Nameethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C14H11F2NO3/c1-2-20-13(19)14(15,16)12(18)10-5-6-11-9(8-10)4-3-7-17-11/h3-8H,2H2,1H3
InChIKeyBXWXYJKALGIZCD-UHFFFAOYSA-N
XLogP2.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.62
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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Related Compounds

2,2,2-trifluoro-1-quinolin-6-ylethanone
CID 66466769
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethane;quinoline-6-carboxylic acid
CID 91364452
2,2-dimethoxy-1-quinolin-6-ylethanone
CID 81221029
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
2-methyl-2-piperidin-1-yl-1-quinolin-6-ylpropan-1-one
CID 81198324
methyl 2-methyl-4-oxo-4-quinolin-6-ylbutanoate
CID 63968055
ethyl 4-(quinolin-6-ylcarbamoylamino)benzoate
CID 165177435
ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 62393594
ethyl 2-oxo-3-quinolin-6-ylpropanoate
CID 170993998
propyl 4-oxo-4-quinolin-6-ylbutanoate
CID 63968471
2-amino-2-methyl-1-quinolin-7-ylpropan-1-one
CID 116560118

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate (CID 63095632) is ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate is CCOC(=O)C(F)(F)C(=O)c1ccc2ncccc2c1.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate?
The InChIKey is BXWXYJKALGIZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c1-2-20-13(19)14(15,16)12(18)10-5-6-11-9(8-10)4-3-7-17-11/h3-8H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate?
ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate has a molecular weight of 279.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate is sourced from PubChem (CID 63095632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).