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

C33H42FNO2 — CID 139639858

IUPAC[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCC)cc2)nc1
InChIInChI=1S/C33H42FNO2/c1-4-6-8-9-10-11-15-26-18-23-31(35-25-26)30-17-13-12-16-29(30)27-19-21-28(22-20-27)37-32(36)33(3,34)24-14-7-5-2/h12-13,16-23,25H,4-11,14-15,24H2,1-3H3
InChIKeyRHKHJBKPPRFKAU-UHFFFAOYSA-N
MW503.70 g/mol
LogP9.53
Rot. Bonds15

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

[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate (PubChem CID 139639858) has the molecular formula C33H42FNO2 and a molecular weight of 503.70 g/mol. Its IUPAC name is [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate.

Molecular Properties

Compound Name[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
PubChem CID139639858
Molecular FormulaC33H42FNO2
Molecular Weight503.70 g/mol
Exact Mass503.32
IUPAC Name[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCC)cc2)nc1
InChIInChI=1S/C33H42FNO2/c1-4-6-8-9-10-11-15-26-18-23-31(35-25-26)30-17-13-12-16-29(30)27-19-21-28(22-20-27)37-32(36)33(3,34)24-14-7-5-2/h12-13,16-23,25H,4-11,14-15,24H2,1-3H3
InChIKeyRHKHJBKPPRFKAU-UHFFFAOYSA-N
XLogP9.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 59.53
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-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-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
The IUPAC name of [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate (CID 139639858) is [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate.
What is the SMILES notation for [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
The canonical SMILES for [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate is CCCCCCCCc1ccc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCC)cc2)nc1.
What is the InChIKey of [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
The InChIKey is RHKHJBKPPRFKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FNO2/c1-4-6-8-9-10-11-15-26-18-23-31(35-25-26)30-17-13-12-16-29(30)27-19-21-28(22-20-27)37-32(36)33(3,34)24-14-7-5-2/h12-13,16-23,25H,4-11,14-15,24H2,1-3H3.
What are the key properties of [4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate has a molecular weight of 503.70 g/mol, XLogP of 9.53, 15 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-methylheptanoate is sourced from PubChem (CID 139639858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).