[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate

C34H44FNO2 — CID 139639817

IUPAC[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
SMILESCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCCCC)cc2)nc1
InChIInChI=1S/C34H44FNO2/c1-4-6-8-10-12-16-27-19-24-32(36-26-27)31-18-14-13-17-30(31)28-20-22-29(23-21-28)38-33(37)34(3,35)25-15-11-9-7-5-2/h13-14,17-24,26H,4-12,15-16,25H2,1-3H3
InChIKeyBEBHCCILGIILOZ-UHFFFAOYSA-N
MW517.73 g/mol
LogP9.92
Rot. Bonds16

About [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate

[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate (PubChem CID 139639817) has the molecular formula C34H44FNO2 and a molecular weight of 517.73 g/mol. Its IUPAC name is [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate.

Molecular Properties

Compound Name[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
PubChem CID139639817
Molecular FormulaC34H44FNO2
Molecular Weight517.73 g/mol
Exact Mass517.34
IUPAC Name[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
SMILESCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCCCC)cc2)nc1
InChIInChI=1S/C34H44FNO2/c1-4-6-8-10-12-16-27-19-24-32(36-26-27)31-18-14-13-17-30(31)28-20-22-29(23-21-28)38-33(37)34(3,35)25-15-11-9-7-5-2/h13-14,17-24,26H,4-12,15-16,25H2,1-3H3
InChIKeyBEBHCCILGIILOZ-UHFFFAOYSA-N
XLogP9.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 59.92
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-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-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate
CID 139639873
[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-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
The IUPAC name of [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate (CID 139639817) is [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate.
What is the SMILES notation for [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
The canonical SMILES for [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate is CCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCCCC)cc2)nc1.
What is the InChIKey of [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
The InChIKey is BEBHCCILGIILOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FNO2/c1-4-6-8-10-12-16-27-19-24-32(36-26-27)31-18-14-13-17-30(31)28-20-22-29(23-21-28)38-33(37)34(3,35)25-15-11-9-7-5-2/h13-14,17-24,26H,4-12,15-16,25H2,1-3H3.
What are the key properties of [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate has a molecular weight of 517.73 g/mol, XLogP of 9.92, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate is sourced from PubChem (CID 139639817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).