3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile

C32H52FNO3 — CID 163260102

IUPAC3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile
SMILESC=CCc1c(F)cc(CO[C@@H](CO)COCCCCCCCCCCCCCCCCCC)cc1C#N
InChIInChI=1S/C32H52FNO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-36-27-30(25-35)37-26-28-22-29(24-34)31(20-4-2)32(33)23-28/h4,22-23,30,35H,2-3,5-21,25-27H2,1H3/t30-/m0/s1
InChIKeyDKEHVBIVGXDWLQ-PMERELPUSA-N
MW517.77 g/mol
LogP8.58
Rot. Bonds25

About 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile

3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile (PubChem CID 163260102) has the molecular formula C32H52FNO3 and a molecular weight of 517.77 g/mol. Its IUPAC name is 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile
PubChem CID163260102
Molecular FormulaC32H52FNO3
Molecular Weight517.77 g/mol
Exact Mass517.39
IUPAC Name3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile
SMILESC=CCc1c(F)cc(CO[C@@H](CO)COCCCCCCCCCCCCCCCCCC)cc1C#N
InChIInChI=1S/C32H52FNO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-36-27-30(25-35)37-26-28-22-29(24-34)31(20-4-2)32(33)23-28/h4,22-23,30,35H,2-3,5-21,25-27H2,1H3/t30-/m0/s1
InChIKeyDKEHVBIVGXDWLQ-PMERELPUSA-N
XLogP8.58
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.77
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210
(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 162685942
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
CID 170082022
5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
CID 167021987
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile?
The IUPAC name of 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile (CID 163260102) is 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile is C=CCc1c(F)cc(CO[C@@H](CO)COCCCCCCCCCCCCCCCCCC)cc1C#N.
What is the InChIKey of 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile?
The InChIKey is DKEHVBIVGXDWLQ-PMERELPUSA-N. The full InChI is InChI=1S/C32H52FNO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-36-27-30(25-35)37-26-28-22-29(24-34)31(20-4-2)32(33)23-28/h4,22-23,30,35H,2-3,5-21,25-27H2,1H3/t30-/m0/s1.
What are the key properties of 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile?
3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile has a molecular weight of 517.77 g/mol, XLogP of 8.58, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile is sourced from PubChem (CID 163260102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).