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

C28H32FNO2 — CID 139639850

IUPAC[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
SMILESCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCC)cc2)nc1
InChIInChI=1S/C28H32FNO2/c1-4-6-7-10-21-13-18-26(30-20-21)25-12-9-8-11-24(25)22-14-16-23(17-15-22)32-27(31)28(3,29)19-5-2/h8-9,11-18,20H,4-7,10,19H2,1-3H3
InChIKeyKHSFCAPBBPMDRA-UHFFFAOYSA-N
MW433.57 g/mol
LogP7.58
Rot. Bonds10

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

[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate (PubChem CID 139639850) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate.

Molecular Properties

Compound Name[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
PubChem CID139639850
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Name[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
SMILESCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCC)cc2)nc1
InChIInChI=1S/C28H32FNO2/c1-4-6-7-10-21-13-18-26(30-20-21)25-12-9-8-11-24(25)22-14-16-23(17-15-22)32-27(31)28(3,29)19-5-2/h8-9,11-18,20H,4-7,10,19H2,1-3H3
InChIKeyKHSFCAPBBPMDRA-UHFFFAOYSA-N
XLogP7.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 57.58
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-methylpentanoate
CID 139639790
[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-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
The IUPAC name of [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate (CID 139639850) is [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate.
What is the SMILES notation for [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
The canonical SMILES for [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate is CCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCC)cc2)nc1.
What is the InChIKey of [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
The InChIKey is KHSFCAPBBPMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO2/c1-4-6-7-10-21-13-18-26(30-20-21)25-12-9-8-11-24(25)22-14-16-23(17-15-22)32-27(31)28(3,29)19-5-2/h8-9,11-18,20H,4-7,10,19H2,1-3H3.
What are the key properties of [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate?
[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate has a molecular weight of 433.57 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate is sourced from PubChem (CID 139639850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).