2-octyl-4-(5-pentyl-2-pyridinyl)benzoate

C25H34NO2- — CID 19867210

IUPAC2-octyl-4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1cc(-c2ccc(CCCCC)cn2)ccc1C(=O)[O-]
InChIInChI=1S/C25H35NO2/c1-3-5-7-8-9-11-13-21-18-22(15-16-23(21)25(27)28)24-17-14-20(19-26-24)12-10-6-4-2/h14-19H,3-13H2,1-2H3,(H,27,28)/p-1
InChIKeyDMSVBQZFVBVAGE-UHFFFAOYSA-M
MW380.55 g/mol
LogP5.75
Rot. Bonds13

About 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate

2-octyl-4-(5-pentyl-2-pyridinyl)benzoate (PubChem CID 19867210) has the molecular formula C25H34NO2- and a molecular weight of 380.55 g/mol. Its IUPAC name is 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name2-octyl-4-(5-pentyl-2-pyridinyl)benzoate
PubChem CID19867210
Molecular FormulaC25H34NO2-
Molecular Weight380.55 g/mol
Exact Mass380.26
IUPAC Name2-octyl-4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1cc(-c2ccc(CCCCC)cn2)ccc1C(=O)[O-]
InChIInChI=1S/C25H35NO2/c1-3-5-7-8-9-11-13-21-18-22(15-16-23(21)25(27)28)24-17-14-20(19-26-24)12-10-6-4-2/h14-19H,3-13H2,1-2H3,(H,27,28)/p-1
InChIKeyDMSVBQZFVBVAGE-UHFFFAOYSA-M
XLogP5.75
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid
CID 70441711
4-(5-decylpyrazin-2-yl)-2-octylbenzoate
CID 23181177
4-(5-nonyl-2-pyridinyl)phenol
CID 135627063
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-[(2S)-nonan-2-yl]-4-(5-pentyl-2-pyridinyl)benzoic acid
CID 70440597
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
trimethyl-[6-[5-(5-octyl-2-pyridinyl)-2-[4-(5-octyl-2-pyridinyl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
CID 67827662
disodium;2-hexadecylterephthalate
CID 101326237
5-octyl-2-[4-(5-octyl-2-pyridinyl)phenyl]pyrimidine
CID 139621541

Frequently Asked Questions

What is the IUPAC name of 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate?
The IUPAC name of 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate (CID 19867210) is 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate.
What is the SMILES notation for 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate?
The canonical SMILES for 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate is CCCCCCCCc1cc(-c2ccc(CCCCC)cn2)ccc1C(=O)[O-].
What is the InChIKey of 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate?
The InChIKey is DMSVBQZFVBVAGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35NO2/c1-3-5-7-8-9-11-13-21-18-22(15-16-23(21)25(27)28)24-17-14-20(19-26-24)12-10-6-4-2/h14-19H,3-13H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate?
2-octyl-4-(5-pentyl-2-pyridinyl)benzoate has a molecular weight of 380.55 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-4-(5-pentyl-2-pyridinyl)benzoate is sourced from PubChem (CID 19867210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).