2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione

C32H24F2N6O8 — CID 139145273

IUPAC2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(F)c(=O)[nH]c1=O.O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/2C16H12FN3O4/c2*17-12-9-19(16(24)18-13(12)21)7-3-4-8-20-14(22)10-5-1-2-6-11(10)15(20)23/h2*1-6,9H,7-8H2,(H,18,21,24)/b2*4-3-
InChIKeyJGPHCOQBBQCNKQ-CHNJZELVSA-N
MW658.57 g/mol
LogP1.06
Rot. Bonds8

About 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione

2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione (PubChem CID 139145273) has the molecular formula C32H24F2N6O8 and a molecular weight of 658.57 g/mol. Its IUPAC name is 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
PubChem CID139145273
Molecular FormulaC32H24F2N6O8
Molecular Weight658.57 g/mol
Exact Mass658.16
IUPAC Name2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(F)c(=O)[nH]c1=O.O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/2C16H12FN3O4/c2*17-12-9-19(16(24)18-13(12)21)7-3-4-8-20-14(22)10-5-1-2-6-11(10)15(20)23/h2*1-6,9H,7-8H2,(H,18,21,24)/b2*4-3-
InChIKeyJGPHCOQBBQCNKQ-CHNJZELVSA-N
XLogP1.06
TPSA184.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.57
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione 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

[(E)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
CID 50993719
CID 73212627
CID 73212627
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
1-benzyl-5-fluoropyrimidine-2,4-dione;silver
CID 88760858
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione
CID 51039962
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione
CID 11109334
2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile
CID 10877537
5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
CID 171988633
2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 115461186

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione (CID 139145273) is 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(F)c(=O)[nH]c1=O.O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione?
The InChIKey is JGPHCOQBBQCNKQ-CHNJZELVSA-N. The full InChI is InChI=1S/2C16H12FN3O4/c2*17-12-9-19(16(24)18-13(12)21)7-3-4-8-20-14(22)10-5-1-2-6-11(10)15(20)23/h2*1-6,9H,7-8H2,(H,18,21,24)/b2*4-3-.
What are the key properties of 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione?
2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione has a molecular weight of 658.57 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 139145273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).