[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate

C31H38FNO2 — CID 139639790

IUPAC[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
SMILESCCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCC)cc2)nc1
InChIInChI=1S/C31H38FNO2/c1-4-6-7-8-9-10-13-24-16-21-29(33-23-24)28-15-12-11-14-27(28)25-17-19-26(20-18-25)35-30(34)31(3,32)22-5-2/h11-12,14-21,23H,4-10,13,22H2,1-3H3
InChIKeyNYDOIJBJUROGFX-UHFFFAOYSA-N
MW475.65 g/mol
LogP8.75
Rot. Bonds13

About [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate

[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate (PubChem CID 139639790) has the molecular formula C31H38FNO2 and a molecular weight of 475.65 g/mol. Its IUPAC name is [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate.

Molecular Properties

Compound Name[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
PubChem CID139639790
Molecular FormulaC31H38FNO2
Molecular Weight475.65 g/mol
Exact Mass475.29
IUPAC Name[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
SMILESCCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCC)cc2)nc1
InChIInChI=1S/C31H38FNO2/c1-4-6-7-8-9-10-13-24-16-21-29(33-23-24)28-15-12-11-14-27(28)25-17-19-26(20-18-25)35-30(34)31(3,32)22-5-2/h11-12,14-21,23H,4-10,13,22H2,1-3H3
InChIKeyNYDOIJBJUROGFX-UHFFFAOYSA-N
XLogP8.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 58.75
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-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639850
[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-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate
CID 139639873
[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
CID 139639854
[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-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
The IUPAC name of [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate (CID 139639790) is [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate.
What is the SMILES notation for [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
The canonical SMILES for [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate is CCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCC)cc2)nc1.
What is the InChIKey of [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
The InChIKey is NYDOIJBJUROGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO2/c1-4-6-7-8-9-10-13-24-16-21-29(33-23-24)28-15-12-11-14-27(28)25-17-19-26(20-18-25)35-30(34)31(3,32)22-5-2/h11-12,14-21,23H,4-10,13,22H2,1-3H3.
What are the key properties of [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate has a molecular weight of 475.65 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate is sourced from PubChem (CID 139639790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).