11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid

C20H31NO7P2 — CID 91175779

IUPAC11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
SMILESCP(=O)(O)OP(=O)(O)CCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H31NO7P2/c1-29(24,25)28-30(26,27)16-12-8-6-4-2-3-5-7-11-15-21-19(22)17-13-9-10-14-18(17)20(21)23/h9-10,13-14H,2-8,11-12,15-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyQVXVQXRLJSASAZ-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.81
Rot. Bonds14

About 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid

11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid (PubChem CID 91175779) has the molecular formula C20H31NO7P2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
PubChem CID91175779
Molecular FormulaC20H31NO7P2
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Name11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
SMILESCP(=O)(O)OP(=O)(O)CCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H31NO7P2/c1-29(24,25)28-30(26,27)16-12-8-6-4-2-3-5-7-11-15-21-19(22)17-13-9-10-14-18(17)20(21)23/h9-10,13-14H,2-8,11-12,15-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyQVXVQXRLJSASAZ-UHFFFAOYSA-N
XLogP4.81
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
CID 21065212
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
(1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphinic acid
CID 11174264
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid?
The IUPAC name of 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid (CID 91175779) is 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid?
The canonical SMILES for 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid is CP(=O)(O)OP(=O)(O)CCCCCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid?
The InChIKey is QVXVQXRLJSASAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO7P2/c1-29(24,25)28-30(26,27)16-12-8-6-4-2-3-5-7-11-15-21-19(22)17-13-9-10-14-18(17)20(21)23/h9-10,13-14H,2-8,11-12,15-16H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid?
11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid has a molecular weight of 459.42 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 91175779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).