3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate

C19H13FNO4- — CID 9041575

IUPAC3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
SMILESO=C([O-])CCN1C(=O)/C(=C\c2cccc(F)c2)c2ccccc2C1=O
InChIInChI=1S/C19H14FNO4/c20-13-5-3-4-12(10-13)11-16-14-6-1-2-7-15(14)18(24)21(19(16)25)9-8-17(22)23/h1-7,10-11H,8-9H2,(H,22,23)/p-1/b16-11-
InChIKeyHELDEDDTODPPGW-WJDWOHSUSA-M
MW338.31 g/mol
LogP1.49
Rot. Bonds4

About 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate

3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate (PubChem CID 9041575) has the molecular formula C19H13FNO4- and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
PubChem CID9041575
Molecular FormulaC19H13FNO4-
Molecular Weight338.31 g/mol
Exact Mass338.08
IUPAC Name3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
SMILESO=C([O-])CCN1C(=O)/C(=C\c2cccc(F)c2)c2ccccc2C1=O
InChIInChI=1S/C19H14FNO4/c20-13-5-3-4-12(10-13)11-16-14-6-1-2-7-15(14)18(24)21(19(16)25)9-8-17(22)23/h1-7,10-11H,8-9H2,(H,22,23)/p-1/b16-11-
InChIKeyHELDEDDTODPPGW-WJDWOHSUSA-M
XLogP1.49
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
CID 8538518
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate
CID 7972427
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503879
3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503864
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-fluorobenzamide
CID 108540746
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate?
The IUPAC name of 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate (CID 9041575) is 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate.
What is the SMILES notation for 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate?
The canonical SMILES for 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate is O=C([O-])CCN1C(=O)/C(=C\c2cccc(F)c2)c2ccccc2C1=O.
What is the InChIKey of 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate?
The InChIKey is HELDEDDTODPPGW-WJDWOHSUSA-M. The full InChI is InChI=1S/C19H14FNO4/c20-13-5-3-4-12(10-13)11-16-14-6-1-2-7-15(14)18(24)21(19(16)25)9-8-17(22)23/h1-7,10-11H,8-9H2,(H,22,23)/p-1/b16-11-.
What are the key properties of 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate?
3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate has a molecular weight of 338.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate is sourced from PubChem (CID 9041575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).