2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione

C28H34FNO7 — CID 129036752

IUPAC2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
SMILESCCOCC(COc1ccc(C2OCC(CCCCN3C(=O)c4ccccc4C3=O)O2)cc1F)OCC
InChIInChI=1S/C28H34FNO7/c1-3-33-16-21(34-4-2)18-35-25-13-12-19(15-24(25)29)28-36-17-20(37-28)9-7-8-14-30-26(31)22-10-5-6-11-23(22)27(30)32/h5-6,10-13,15,20-21,28H,3-4,7-9,14,16-18H2,1-2H3
InChIKeyMUYHNOJMAUNXGH-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.53
Rot. Bonds14

About 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione

2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione (PubChem CID 129036752) has the molecular formula C28H34FNO7 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
PubChem CID129036752
Molecular FormulaC28H34FNO7
Molecular Weight515.58 g/mol
Exact Mass515.23
IUPAC Name2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
SMILESCCOCC(COc1ccc(C2OCC(CCCCN3C(=O)c4ccccc4C3=O)O2)cc1F)OCC
InChIInChI=1S/C28H34FNO7/c1-3-33-16-21(34-4-2)18-35-25-13-12-19(15-24(25)29)28-36-17-20(37-28)9-7-8-14-30-26(31)22-10-5-6-11-23(22)27(30)32/h5-6,10-13,15,20-21,28H,3-4,7-9,14,16-18H2,1-2H3
InChIKeyMUYHNOJMAUNXGH-UHFFFAOYSA-N
XLogP4.53
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide
CID 129036758
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-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
CID 153438160
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
2-[2-[[2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1,3-dioxan-5-yl]oxy]ethyl]isoindole-1,3-dione
CID 153438162
ethene;2-[3-[[2-[3-fluoro-4-(trioxidanyl)phenyl]-1,3-dioxan-5-yl]oxy]propyl]isoindole-1,3-dione
CID 160569873
(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate
CID 158868752
4-[(2S,4S)-4-butyl-1,3-dioxolan-2-yl]-2-ethoxyphenol
CID 71138842
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8911967
N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide
CID 131998523
2-(3-amino-2-ethoxypropyl)isoindole-1,3-dione
CID 63071392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione (CID 129036752) is 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione is CCOCC(COc1ccc(C2OCC(CCCCN3C(=O)c4ccccc4C3=O)O2)cc1F)OCC.
What is the InChIKey of 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
The InChIKey is MUYHNOJMAUNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO7/c1-3-33-16-21(34-4-2)18-35-25-13-12-19(15-24(25)29)28-36-17-20(37-28)9-7-8-14-30-26(31)22-10-5-6-11-23(22)27(30)32/h5-6,10-13,15,20-21,28H,3-4,7-9,14,16-18H2,1-2H3.
What are the key properties of 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione has a molecular weight of 515.58 g/mol, XLogP of 4.53, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 129036752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).