2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione

C18H14FNO3 — CID 13320092

IUPAC2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
SMILESCOc1cccc(/C(=C\F)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14FNO3/c1-23-14-6-4-5-12(9-14)13(10-19)11-20-17(21)15-7-2-3-8-16(15)18(20)22/h2-10H,11H2,1H3/b13-10-
InChIKeyXIKLSNGWRUWFEL-RAXLEYEMSA-N
MW311.31 g/mol
LogP3.30
Rot. Bonds4

About 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione

2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione (PubChem CID 13320092) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
PubChem CID13320092
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC Name2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
SMILESCOc1cccc(/C(=C\F)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14FNO3/c1-23-14-6-4-5-12(9-14)13(10-19)11-20-17(21)15-7-2-3-8-16(15)18(20)22/h2-10H,11H2,1H3/b13-10-
InChIKeyXIKLSNGWRUWFEL-RAXLEYEMSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione (CID 13320092) is 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione is COc1cccc(/C(=C\F)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is XIKLSNGWRUWFEL-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H14FNO3/c1-23-14-6-4-5-12(9-14)13(10-19)11-20-17(21)15-7-2-3-8-16(15)18(20)22/h2-10H,11H2,1H3/b13-10-.
What are the key properties of 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione?
2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 311.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 13320092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).