[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate

C32H40FNO2 — CID 139639854

IUPAC[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
SMILESCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ccc(CCC)cn2)cc1
InChIInChI=1S/C32H40FNO2/c1-4-6-7-8-9-10-13-23-32(3,33)31(35)36-27-20-18-26(19-21-27)28-15-11-12-16-29(28)30-22-17-25(14-5-2)24-34-30/h11-12,15-22,24H,4-10,13-14,23H2,1-3H3
InChIKeyNNHBEFPOKZYVQN-UHFFFAOYSA-N
MW489.68 g/mol
LogP9.14
Rot. Bonds14

About [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate

[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate (PubChem CID 139639854) has the molecular formula C32H40FNO2 and a molecular weight of 489.68 g/mol. Its IUPAC name is [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate.

Molecular Properties

Compound Name[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
PubChem CID139639854
Molecular FormulaC32H40FNO2
Molecular Weight489.68 g/mol
Exact Mass489.30
IUPAC Name[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
SMILESCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ccc(CCC)cn2)cc1
InChIInChI=1S/C32H40FNO2/c1-4-6-7-8-9-10-13-23-32(3,33)31(35)36-27-20-18-26(19-21-27)28-15-11-12-16-29(28)30-22-17-25(14-5-2)24-34-30/h11-12,15-22,24H,4-10,13-14,23H2,1-3H3
InChIKeyNNHBEFPOKZYVQN-UHFFFAOYSA-N
XLogP9.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 59.14
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'}

Analyze [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-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-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate?
The IUPAC name of [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate (CID 139639854) is [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate.
What is the SMILES notation for [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate?
The canonical SMILES for [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate is CCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ccc(CCC)cn2)cc1.
What is the InChIKey of [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate?
The InChIKey is NNHBEFPOKZYVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO2/c1-4-6-7-8-9-10-13-23-32(3,33)31(35)36-27-20-18-26(19-21-27)28-15-11-12-16-29(28)30-22-17-25(14-5-2)24-34-30/h11-12,15-22,24H,4-10,13-14,23H2,1-3H3.
What are the key properties of [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate?
[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate has a molecular weight of 489.68 g/mol, XLogP of 9.14, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate is sourced from PubChem (CID 139639854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).