(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid

C12H8FNO4 — CID 121008646

IUPAC(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
SMILESO=C(O)/C(F)=C/CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8FNO4/c13-9(12(17)18)5-6-14-10(15)7-3-1-2-4-8(7)11(14)16/h1-5H,6H2,(H,17,18)/b9-5-
InChIKeyDSYSVFXSTQXNEQ-UITAMQMPSA-N
MW249.20 g/mol
LogP1.22
Rot. Bonds3

About (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid

(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid (PubChem CID 121008646) has the molecular formula C12H8FNO4 and a molecular weight of 249.20 g/mol. Its IUPAC name is (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
PubChem CID121008646
Molecular FormulaC12H8FNO4
Molecular Weight249.20 g/mol
Exact Mass249.04
IUPAC Name(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
SMILESO=C(O)/C(F)=C/CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8FNO4/c13-9(12(17)18)5-6-14-10(15)7-3-1-2-4-8(7)11(14)16/h1-5H,6H2,(H,17,18)/b9-5-
InChIKeyDSYSVFXSTQXNEQ-UITAMQMPSA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione
CID 175209910
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione
CID 66973657
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride
CID 162258829
2-[3-(2-phenylphenyl)but-2-enyl]isoindole-1,3-dione
CID 70596495
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid?
The IUPAC name of (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid (CID 121008646) is (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid?
The canonical SMILES for (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid is O=C(O)/C(F)=C/CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid?
The InChIKey is DSYSVFXSTQXNEQ-UITAMQMPSA-N. The full InChI is InChI=1S/C12H8FNO4/c13-9(12(17)18)5-6-14-10(15)7-3-1-2-4-8(7)11(14)16/h1-5H,6H2,(H,17,18)/b9-5-.
What are the key properties of (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid?
(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid has a molecular weight of 249.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 121008646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).