ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione

C25H28FNO8 — CID 160569873

IUPACethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione
SMILESC=C.C=C.O=C1c2ccccc2C(=O)N1CCCOC1COC(c2ccc(OOO)c(F)c2)OC1
InChIInChI=1S/C21H20FNO8.2C2H4/c22-17-10-13(6-7-18(17)30-31-26)21-28-11-14(12-29-21)27-9-3-8-23-19(24)15-4-1-2-5-16(15)20(23)25;2*1-2/h1-2,4-7,10,14,21,26H,3,8-9,11-12H2;2*1-2H2
InChIKeyRAKDZHOFPMTLMM-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.33
Rot. Bonds8

About ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione

ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione (PubChem CID 160569873) has the molecular formula C25H28FNO8 and a molecular weight of 489.50 g/mol. Its IUPAC name is ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Nameethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione
PubChem CID160569873
Molecular FormulaC25H28FNO8
Molecular Weight489.50 g/mol
Exact Mass489.18
IUPAC Nameethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione
SMILESC=C.C=C.O=C1c2ccccc2C(=O)N1CCCOC1COC(c2ccc(OOO)c(F)c2)OC1
InChIInChI=1S/C21H20FNO8.2C2H4/c22-17-10-13(6-7-18(17)30-31-26)21-28-11-14(12-29-21)27-9-3-8-23-19(24)15-4-1-2-5-16(15)20(23)25;2*1-2/h1-2,4-7,10,14,21,26H,3,8-9,11-12H2;2*1-2H2
InChIKeyRAKDZHOFPMTLMM-UHFFFAOYSA-N
XLogP4.33
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]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

2-[2-[[2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1,3-dioxan-5-yl]oxy]ethyl]isoindole-1,3-dione
CID 153438162
5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide
CID 129036758
2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
CID 129036752
2-phenyl-5-[6-[(2-phenyl-1,3-dioxan-5-yl)oxy]hexoxy]-1,3-dioxane
CID 59848177
5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide
CID 131998633
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
CID 153438160
2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione
CID 67662095
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8911967
3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate
CID 110495047

Frequently Asked Questions

What is the IUPAC name of ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione?
The IUPAC name of ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione (CID 160569873) is ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione?
The canonical SMILES for ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione is C=C.C=C.O=C1c2ccccc2C(=O)N1CCCOC1COC(c2ccc(OOO)c(F)c2)OC1.
What is the InChIKey of ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione?
The InChIKey is RAKDZHOFPMTLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO8.2C2H4/c22-17-10-13(6-7-18(17)30-31-26)21-28-11-14(12-29-21)27-9-3-8-23-19(24)15-4-1-2-5-16(15)20(23)25;2*1-2/h1-2,4-7,10,14,21,26H,3,8-9,11-12H2;2*1-2H2.
What are the key properties of ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione?
ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione has a molecular weight of 489.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 160569873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).