2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione

C29H47NO4 — CID 163260011

IUPAC2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-34-24-25(23-31)30-28(32)26-20-17-18-21-27(26)29(30)33/h17-18,20-21,25,31H,2-16,19,22-24H2,1H3/t25-/m0/s1
InChIKeyPYHRFLSEATWRSE-VWLOTQADSA-N
MW473.70 g/mol
LogP6.92
Rot. Bonds21

About 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione

2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione (PubChem CID 163260011) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
PubChem CID163260011
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-34-24-25(23-31)30-28(32)26-20-17-18-21-27(26)29(30)33/h17-18,20-21,25,31H,2-16,19,22-24H2,1H3/t25-/m0/s1
InChIKeyPYHRFLSEATWRSE-VWLOTQADSA-N
XLogP6.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
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
1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol
CID 54304810
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate
CID 175428172
2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione
CID 150833495
2-(1-bromoundecyl)isoindole-1,3-dione
CID 146464278
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione
CID 101149693

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione (CID 163260011) is 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione is CCCCCCCCCCCCCCCCCCOC[C@H](CO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione?
The InChIKey is PYHRFLSEATWRSE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-34-24-25(23-31)30-28(32)26-20-17-18-21-27(26)29(30)33/h17-18,20-21,25,31H,2-16,19,22-24H2,1H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione has a molecular weight of 473.70 g/mol, XLogP of 6.92, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 163260011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).