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

C34H44FNO2 — CID 19858743

IUPAC[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C34H44FNO2/c1-3-5-7-9-11-13-15-27-17-23-31(32(35)25-27)34(37)38-30-21-19-29(20-22-30)33-24-18-28(26-36-33)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3
InChIKeyXEIAYKDVXHTLQM-UHFFFAOYSA-N
MW517.73 g/mol
LogP9.91
Rot. Bonds17

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

[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate (PubChem CID 19858743) has the molecular formula C34H44FNO2 and a molecular weight of 517.73 g/mol. Its IUPAC name is [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate.

Molecular Properties

Compound Name[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
PubChem CID19858743
Molecular FormulaC34H44FNO2
Molecular Weight517.73 g/mol
Exact Mass517.34
IUPAC Name[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C34H44FNO2/c1-3-5-7-9-11-13-15-27-17-23-31(32(35)25-27)34(37)38-30-21-19-29(20-22-30)33-24-18-28(26-36-33)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3
InChIKeyXEIAYKDVXHTLQM-UHFFFAOYSA-N
XLogP9.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 59.91
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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Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
The IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate (CID 19858743) is [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate.
What is the SMILES notation for [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
The canonical SMILES for [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate is CCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)cc3F)cc2)nc1.
What is the InChIKey of [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
The InChIKey is XEIAYKDVXHTLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FNO2/c1-3-5-7-9-11-13-15-27-17-23-31(32(35)25-27)34(37)38-30-21-19-29(20-22-30)33-24-18-28(26-36-33)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3.
What are the key properties of [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate?
[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate has a molecular weight of 517.73 g/mol, XLogP of 9.91, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate is sourced from PubChem (CID 19858743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).