2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione

C24H17F2NO2 — CID 110168474

IUPAC2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H17F2NO2/c25-18-11-7-16(8-12-18)20(17-9-13-19(26)14-10-17)6-3-15-27-23(28)21-4-1-2-5-22(21)24(27)29/h1-2,4-14H,3,15H2
InChIKeyAFZZDMLHHASMMF-UHFFFAOYSA-N
MW389.40 g/mol
LogP5.08
Rot. Bonds5

About 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione

2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione (PubChem CID 110168474) has the molecular formula C24H17F2NO2 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione
PubChem CID110168474
Molecular FormulaC24H17F2NO2
Molecular Weight389.40 g/mol
Exact Mass389.12
IUPAC Name2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H17F2NO2/c25-18-11-7-16(8-12-18)20(17-9-13-19(26)14-10-17)6-3-15-27-23(28)21-4-1-2-5-22(21)24(27)29/h1-2,4-14H,3,15H2
InChIKeyAFZZDMLHHASMMF-UHFFFAOYSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-fluorobenzohydrazide
CID 2598564
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-fluoro-N-(2-methoxyphenyl)benzamide
CID 4682355
2-[3-[4-(4-fluorophenoxy)phenyl]but-2-enyl]isoindole-1,3-dione
CID 54297598
1-(4-bromo-1-phenylbut-1-enyl)-4-fluorobenzene
CID 57258475
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione
CID 70352218
2-(4-fluorobenzoyl)isoindole-1,3-dione
CID 3643646

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione (CID 110168474) is 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is AFZZDMLHHASMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2/c25-18-11-7-16(8-12-18)20(17-9-13-19(26)14-10-17)6-3-15-27-23(28)21-4-1-2-5-22(21)24(27)29/h1-2,4-14H,3,15H2.
What are the key properties of 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione?
2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 389.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 110168474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).