5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile

C29H48FNO4 — CID 167021987

IUPAC5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)Oc1cc(OC)c(C#N)cc1F
InChIInChI=1S/C29H48FNO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-24-26(23-32)35-29-21-28(33-2)25(22-31)20-27(29)30/h20-21,26,32H,3-19,23-24H2,1-2H3
InChIKeyMJKRTWQITGUHCG-UHFFFAOYSA-N
MW493.70 g/mol
LogP7.72
Rot. Bonds23

About 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile

5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile (PubChem CID 167021987) has the molecular formula C29H48FNO4 and a molecular weight of 493.70 g/mol. Its IUPAC name is 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
PubChem CID167021987
Molecular FormulaC29H48FNO4
Molecular Weight493.70 g/mol
Exact Mass493.36
IUPAC Name5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)Oc1cc(OC)c(C#N)cc1F
InChIInChI=1S/C29H48FNO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-24-26(23-32)35-29-21-28(33-2)25(22-31)20-27(29)30/h20-21,26,32H,3-19,23-24H2,1-2H3
InChIKeyMJKRTWQITGUHCG-UHFFFAOYSA-N
XLogP7.72
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile?
The IUPAC name of 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile (CID 167021987) is 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile?
The canonical SMILES for 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile is CCCCCCCCCCCCCCCCCCOCC(CO)Oc1cc(OC)c(C#N)cc1F.
What is the InChIKey of 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile?
The InChIKey is MJKRTWQITGUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48FNO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-24-26(23-32)35-29-21-28(33-2)25(22-31)20-27(29)30/h20-21,26,32H,3-19,23-24H2,1-2H3.
What are the key properties of 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile?
5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile has a molecular weight of 493.70 g/mol, XLogP of 7.72, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile is sourced from PubChem (CID 167021987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).