[4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid

C24H23NO9P2 — CID 16754557

IUPAC[4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid
SMILESO=C1c2ccccc2C(=O)N1CCCC(O)(P(=O)(O)Oc1ccccc1)P(=O)(O)Oc1ccccc1
InChIInChI=1S/C24H23NO9P2/c26-22-20-14-7-8-15-21(20)23(27)25(22)17-9-16-24(28,35(29,30)33-18-10-3-1-4-11-18)36(31,32)34-19-12-5-2-6-13-19/h1-8,10-15,28H,9,16-17H2,(H,29,30)(H,31,32)
InChIKeyCIKZYRKDAMEZQM-UHFFFAOYSA-N
MW531.39 g/mol
LogP4.24
Rot. Bonds10

About [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid

[4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid (PubChem CID 16754557) has the molecular formula C24H23NO9P2 and a molecular weight of 531.39 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid
PubChem CID16754557
Molecular FormulaC24H23NO9P2
Molecular Weight531.39 g/mol
Exact Mass531.08
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid
SMILESO=C1c2ccccc2C(=O)N1CCCC(O)(P(=O)(O)Oc1ccccc1)P(=O)(O)Oc1ccccc1
InChIInChI=1S/C24H23NO9P2/c26-22-20-14-7-8-15-21(20)23(27)25(22)17-9-16-24(28,35(29,30)33-18-10-3-1-4-11-18)36(31,32)34-19-12-5-2-6-13-19/h1-8,10-15,28H,9,16-17H2,(H,29,30)(H,31,32)
InChIKeyCIKZYRKDAMEZQM-UHFFFAOYSA-N
XLogP4.24
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(5-diphenoxyphosphoryl-5-isocyanopentyl)isoindole-1,3-dione
CID 102187871
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
CID 57427465
CID 57427465
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione
CID 139615917
11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
CID 91175779
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid (CID 16754557) is [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid is O=C1c2ccccc2C(=O)N1CCCC(O)(P(=O)(O)Oc1ccccc1)P(=O)(O)Oc1ccccc1.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid?
The InChIKey is CIKZYRKDAMEZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO9P2/c26-22-20-14-7-8-15-21(20)23(27)25(22)17-9-16-24(28,35(29,30)33-18-10-3-1-4-11-18)36(31,32)34-19-12-5-2-6-13-19/h1-8,10-15,28H,9,16-17H2,(H,29,30)(H,31,32).
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid?
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid has a molecular weight of 531.39 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]butyl]-phenoxyphosphinic acid is sourced from PubChem (CID 16754557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).