2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione

C25H27N2O6P — CID 11869157

IUPAC2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
SMILESC[P@](=O)(CCCCN1C(=O)c2ccccc2C1=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27N2O6P/c1-34(32,17-9-7-15-27-24(30)20-12-4-5-13-21(20)25(27)31)33-16-8-6-14-26-22(28)18-10-2-3-11-19(18)23(26)29/h2-5,10-13H,6-9,14-17H2,1H3/t34-/m1/s1
InChIKeyYCYHQRJUQUTZHN-UUWRZZSWSA-N
MW482.47 g/mol
LogP4.06
Rot. Bonds11

About 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione

2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione (PubChem CID 11869157) has the molecular formula C25H27N2O6P and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
PubChem CID11869157
Molecular FormulaC25H27N2O6P
Molecular Weight482.47 g/mol
Exact Mass482.16
IUPAC Name2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
SMILESC[P@](=O)(CCCCN1C(=O)c2ccccc2C1=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27N2O6P/c1-34(32,17-9-7-15-27-24(30)20-12-4-5-13-21(20)25(27)31)33-16-8-6-14-26-22(28)18-10-2-3-11-19(18)23(26)29/h2-5,10-13H,6-9,14-17H2,1H3/t34-/m1/s1
InChIKeyYCYHQRJUQUTZHN-UUWRZZSWSA-N
XLogP4.06
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
CID 91175779
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
CID 102021164
2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
CID 139959344
CID 57427465
CID 57427465
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]isoindole-1,3-dione
CID 159105396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione (CID 11869157) is 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione is C[P@](=O)(CCCCN1C(=O)c2ccccc2C1=O)OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione?
The InChIKey is YCYHQRJUQUTZHN-UUWRZZSWSA-N. The full InChI is InChI=1S/C25H27N2O6P/c1-34(32,17-9-7-15-27-24(30)20-12-4-5-13-21(20)25(27)31)33-16-8-6-14-26-22(28)18-10-2-3-11-19(18)23(26)29/h2-5,10-13H,6-9,14-17H2,1H3/t34-/m1/s1.
What are the key properties of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione?
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione has a molecular weight of 482.47 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 11869157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).