2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione

C24H38NO5P — CID 86653412

IUPAC2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
SMILESCCOP(=O)(CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O)OCC
InChIInChI=1S/C24H38NO5P/c1-3-29-31(28,30-4-2)20-16-12-10-8-6-5-7-9-11-15-19-25-23(26)21-17-13-14-18-22(21)24(25)27/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyCMZDNGNHNGXWCG-UHFFFAOYSA-N
MW451.54 g/mol
LogP6.45
Rot. Bonds17

About 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione

2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione (PubChem CID 86653412) has the molecular formula C24H38NO5P and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
PubChem CID86653412
Molecular FormulaC24H38NO5P
Molecular Weight451.54 g/mol
Exact Mass451.25
IUPAC Name2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
SMILESCCOP(=O)(CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O)OCC
InChIInChI=1S/C24H38NO5P/c1-3-29-31(28,30-4-2)20-16-12-10-8-6-5-7-9-11-15-19-25-23(26)21-17-13-14-18-22(21)24(25)27/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyCMZDNGNHNGXWCG-UHFFFAOYSA-N
XLogP6.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
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

2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
CID 21065212
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
CID 102021164
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
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
CID 25131241
2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione
CID 59865445
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
CID 90364643

Frequently Asked Questions

What is the IUPAC name of 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione?
The IUPAC name of 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione (CID 86653412) is 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione?
The canonical SMILES for 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione is CCOP(=O)(CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O)OCC.
What is the InChIKey of 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione?
The InChIKey is CMZDNGNHNGXWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38NO5P/c1-3-29-31(28,30-4-2)20-16-12-10-8-6-5-7-9-11-15-19-25-23(26)21-17-13-14-18-22(21)24(25)27/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione?
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione has a molecular weight of 451.54 g/mol, XLogP of 6.45, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione is sourced from PubChem (CID 86653412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).