prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate

C16H14FNO5 — CID 87924092

IUPACprop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(=O)N1Cc2cccc(F)c2C1=O
InChIInChI=1S/C16H14FNO5/c1-3-7-23-16(22)12(9(2)19)14(20)18-8-10-5-4-6-11(17)13(10)15(18)21/h3-6,12H,1,7-8H2,2H3
InChIKeyNFUYAGZFBSZZCD-UHFFFAOYSA-N
MW319.29 g/mol
LogP1.24
Rot. Bonds5

About prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate

prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate (PubChem CID 87924092) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
PubChem CID87924092
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Nameprop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(=O)N1Cc2cccc(F)c2C1=O
InChIInChI=1S/C16H14FNO5/c1-3-7-23-16(22)12(9(2)19)14(20)18-8-10-5-4-6-11(17)13(10)15(18)21/h3-6,12H,1,7-8H2,2H3
InChIKeyNFUYAGZFBSZZCD-UHFFFAOYSA-N
XLogP1.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate (CID 87924092) is prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate is C=CCOC(=O)C(C(C)=O)C(=O)N1Cc2cccc(F)c2C1=O.
What is the InChIKey of prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The InChIKey is NFUYAGZFBSZZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5/c1-3-7-23-16(22)12(9(2)19)14(20)18-8-10-5-4-6-11(17)13(10)15(18)21/h3-6,12H,1,7-8H2,2H3.
What are the key properties of prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate has a molecular weight of 319.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate is sourced from PubChem (CID 87924092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).