[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate

C35H46FNO2 — CID 139639873

IUPAC[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate
SMILESCCCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCCC)cc2)nc1
InChIInChI=1S/C35H46FNO2/c1-4-6-8-10-11-12-13-17-28-20-25-33(37-27-28)32-19-15-14-18-31(32)29-21-23-30(24-22-29)39-34(38)35(3,36)26-16-9-7-5-2/h14-15,18-25,27H,4-13,16-17,26H2,1-3H3
InChIKeyGTXINCGDNMFYCA-UHFFFAOYSA-N
MW531.76 g/mol
LogP10.31
Rot. Bonds17

About [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate

[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate (PubChem CID 139639873) has the molecular formula C35H46FNO2 and a molecular weight of 531.76 g/mol. Its IUPAC name is [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate.

Molecular Properties

Compound Name[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate
PubChem CID139639873
Molecular FormulaC35H46FNO2
Molecular Weight531.76 g/mol
Exact Mass531.35
IUPAC Name[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate
SMILESCCCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCCC)cc2)nc1
InChIInChI=1S/C35H46FNO2/c1-4-6-8-10-11-12-13-17-28-20-25-33(37-27-28)32-19-15-14-18-31(32)29-21-23-30(24-22-29)39-34(38)35(3,36)26-16-9-7-5-2/h14-15,18-25,27H,4-13,16-17,26H2,1-3H3
InChIKeyGTXINCGDNMFYCA-UHFFFAOYSA-N
XLogP10.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639817
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639892
[4-[2-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639796
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
CID 139639858
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639790
[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
CID 139639854
[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639850
[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
CID 139639893
[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
CID 139639871
[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639845
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate?
The IUPAC name of [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate (CID 139639873) is [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate.
What is the SMILES notation for [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate?
The canonical SMILES for [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate is CCCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCCC)cc2)nc1.
What is the InChIKey of [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate?
The InChIKey is GTXINCGDNMFYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FNO2/c1-4-6-8-10-11-12-13-17-28-20-25-33(37-27-28)32-19-15-14-18-31(32)29-21-23-30(24-22-29)39-34(38)35(3,36)26-16-9-7-5-2/h14-15,18-25,27H,4-13,16-17,26H2,1-3H3.
What are the key properties of [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate?
[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate has a molecular weight of 531.76 g/mol, XLogP of 10.31, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate is sourced from PubChem (CID 139639873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).