pyridin-3-ylmethyl 18-fluorooctadecanoate

C24H40FNO2 — CID 91704219

IUPACpyridin-3-ylmethyl 18-fluorooctadecanoate
SMILESO=C(CCCCCCCCCCCCCCCCCF)OCc1cccnc1
InChIInChI=1S/C24H40FNO2/c25-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24(27)28-22-23-17-16-20-26-21-23/h16-17,20-21H,1-15,18-19,22H2
InChIKeyQWYOISPWNDQRQT-UHFFFAOYSA-N
MW393.59 g/mol
LogP7.34
Rot. Bonds19

About pyridin-3-ylmethyl 18-fluorooctadecanoate

pyridin-3-ylmethyl 18-fluorooctadecanoate (PubChem CID 91704219) has the molecular formula C24H40FNO2 and a molecular weight of 393.59 g/mol. Its IUPAC name is pyridin-3-ylmethyl 18-fluorooctadecanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 18-fluorooctadecanoate
PubChem CID91704219
Molecular FormulaC24H40FNO2
Molecular Weight393.59 g/mol
Exact Mass393.30
IUPAC Namepyridin-3-ylmethyl 18-fluorooctadecanoate
SMILESO=C(CCCCCCCCCCCCCCCCCF)OCc1cccnc1
InChIInChI=1S/C24H40FNO2/c25-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24(27)28-22-23-17-16-20-26-21-23/h16-17,20-21H,1-15,18-19,22H2
InChIKeyQWYOISPWNDQRQT-UHFFFAOYSA-N
XLogP7.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
pyridin-3-ylmethyl dec-9-enoate
CID 91700049
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 18-fluorooctadecanoate?
The IUPAC name of pyridin-3-ylmethyl 18-fluorooctadecanoate (CID 91704219) is pyridin-3-ylmethyl 18-fluorooctadecanoate.
What is the SMILES notation for pyridin-3-ylmethyl 18-fluorooctadecanoate?
The canonical SMILES for pyridin-3-ylmethyl 18-fluorooctadecanoate is O=C(CCCCCCCCCCCCCCCCCF)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 18-fluorooctadecanoate?
The InChIKey is QWYOISPWNDQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FNO2/c25-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24(27)28-22-23-17-16-20-26-21-23/h16-17,20-21H,1-15,18-19,22H2.
What are the key properties of pyridin-3-ylmethyl 18-fluorooctadecanoate?
pyridin-3-ylmethyl 18-fluorooctadecanoate has a molecular weight of 393.59 g/mol, XLogP of 7.34, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 18-fluorooctadecanoate is sourced from PubChem (CID 91704219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).