2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione

C26H23N2O5P — CID 102187871

IUPAC2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione
SMILES[C-]#[N+]C(CCCCN1C(=O)c2ccccc2C1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H23N2O5P/c1-27-24(18-10-11-19-28-25(29)22-16-8-9-17-23(22)26(28)30)34(31,32-20-12-4-2-5-13-20)33-21-14-6-3-7-15-21/h2-9,12-17,24H,10-11,18-19H2
InChIKeyRDHIUXSHUHAVIK-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.05
Rot. Bonds10

About 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione

2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione (PubChem CID 102187871) has the molecular formula C26H23N2O5P and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione
PubChem CID102187871
Molecular FormulaC26H23N2O5P
Molecular Weight474.45 g/mol
Exact Mass474.13
IUPAC Name2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione
SMILES[C-]#[N+]C(CCCCN1C(=O)c2ccccc2C1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H23N2O5P/c1-27-24(18-10-11-19-28-25(29)22-16-8-9-17-23(22)26(28)30)34(31,32-20-12-4-2-5-13-20)33-21-14-6-3-7-15-21/h2-9,12-17,24H,10-11,18-19H2
InChIKeyRDHIUXSHUHAVIK-UHFFFAOYSA-N
XLogP6.05
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid
CID 16754557
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(4-phenoxyphenyl)pentyl] carbamate
CID 175108064
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
CID 57427465
CID 57427465
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
[(1S)-5-(1,3-dioxoisoindol-2-yl)-1-(3-phenoxyphenyl)pentyl]carbamic acid
CID 138688758
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811

Frequently Asked Questions

What is the IUPAC name of 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione (CID 102187871) is 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione is [C-]#[N+]C(CCCCN1C(=O)c2ccccc2C1=O)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione?
The InChIKey is RDHIUXSHUHAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2O5P/c1-27-24(18-10-11-19-28-25(29)22-16-8-9-17-23(22)26(28)30)34(31,32-20-12-4-2-5-13-20)33-21-14-6-3-7-15-21/h2-9,12-17,24H,10-11,18-19H2.
What are the key properties of 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione?
2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione has a molecular weight of 474.45 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione is sourced from PubChem (CID 102187871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).