8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one

C17H12FNO — CID 66552771

IUPAC8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C17H12FNO/c18-15-8-5-12(6-9-15)4-7-13-2-1-3-14-10-11-19-17(20)16(13)14/h1-11H,(H,19,20)/b7-4+
InChIKeyGRTUYJTVMFIHFR-QPJJXVBHSA-N
MW265.29 g/mol
LogP3.84
Rot. Bonds2

About 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one

8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one (PubChem CID 66552771) has the molecular formula C17H12FNO and a molecular weight of 265.29 g/mol. Its IUPAC name is 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one
PubChem CID66552771
Molecular FormulaC17H12FNO
Molecular Weight265.29 g/mol
Exact Mass265.09
IUPAC Name8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C17H12FNO/c18-15-8-5-12(6-9-15)4-7-13-2-1-3-14-10-11-19-17(20)16(13)14/h1-11H,(H,19,20)/b7-4+
InChIKeyGRTUYJTVMFIHFR-QPJJXVBHSA-N
XLogP3.84
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one (CID 66552771) is 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2cccc(/C=C/c3ccc(F)cc3)c12.
What is the InChIKey of 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one?
The InChIKey is GRTUYJTVMFIHFR-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12FNO/c18-15-8-5-12(6-9-15)4-7-13-2-1-3-14-10-11-19-17(20)16(13)14/h1-11H,(H,19,20)/b7-4+.
What are the key properties of 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one?
8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one has a molecular weight of 265.29 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-fluorophenyl)ethenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 66552771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).