[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate

C29H50NO6P — CID 175428172

IUPAC[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C29H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-24-27(25-36-37(32,33)34)30-23-26-20-17-18-21-28(26)29(30)31/h17-18,20-21,27H,2-16,19,22-25H2,1H3,(H2,32,33,34)
InChIKeyDBPLWQNFGNKVRX-UHFFFAOYSA-N
MW539.69 g/mol
LogP7.40
Rot. Bonds23

About [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate

[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate (PubChem CID 175428172) has the molecular formula C29H50NO6P and a molecular weight of 539.69 g/mol. Its IUPAC name is [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate
PubChem CID175428172
Molecular FormulaC29H50NO6P
Molecular Weight539.69 g/mol
Exact Mass539.34
IUPAC Name[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C29H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-24-27(25-36-37(32,33)34)30-23-26-20-17-18-21-28(26)29(30)31/h17-18,20-21,27H,2-16,19,22-25H2,1H3,(H2,32,33,34)
InChIKeyDBPLWQNFGNKVRX-UHFFFAOYSA-N
XLogP7.40
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]-3H-isoindol-1-one
CID 163260144
2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one
CID 167021975
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate
CID 174005932
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
2-nonyl-3H-isoindol-1-one
CID 132543397
bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate
CID 87961760
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937396
nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937399

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate (CID 175428172) is [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)N1Cc2ccccc2C1=O.
What is the InChIKey of [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate?
The InChIKey is DBPLWQNFGNKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-24-27(25-36-37(32,33)34)30-23-26-20-17-18-21-28(26)29(30)31/h17-18,20-21,27H,2-16,19,22-25H2,1H3,(H2,32,33,34).
What are the key properties of [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate?
[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate has a molecular weight of 539.69 g/mol, XLogP of 7.40, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate is sourced from PubChem (CID 175428172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).