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

C33H42FNO2 — CID 19859180

IUPAC[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C33H42FNO2/c1-3-5-7-9-11-13-15-27-17-23-32(35-25-27)28-18-20-29(21-19-28)37-33(36)30-22-16-26(24-31(30)34)14-12-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyBIRXHPPBDANRLW-UHFFFAOYSA-N
MW503.70 g/mol
LogP9.52
Rot. Bonds16

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

[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate (PubChem CID 19859180) has the molecular formula C33H42FNO2 and a molecular weight of 503.70 g/mol. Its IUPAC name is [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate.

Molecular Properties

Compound Name[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
PubChem CID19859180
Molecular FormulaC33H42FNO2
Molecular Weight503.70 g/mol
Exact Mass503.32
IUPAC Name[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C33H42FNO2/c1-3-5-7-9-11-13-15-27-17-23-32(35-25-27)28-18-20-29(21-19-28)37-33(36)30-22-16-26(24-31(30)34)14-12-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyBIRXHPPBDANRLW-UHFFFAOYSA-N
XLogP9.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 59.52
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-heptylbenzoate?
The IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate (CID 19859180) is [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate.
What is the SMILES notation for [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The canonical SMILES for [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate is CCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCC)cc3F)cc2)nc1.
What is the InChIKey of [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The InChIKey is BIRXHPPBDANRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FNO2/c1-3-5-7-9-11-13-15-27-17-23-32(35-25-27)28-18-20-29(21-19-28)37-33(36)30-22-16-26(24-31(30)34)14-12-10-8-6-4-2/h16-25H,3-15H2,1-2H3.
What are the key properties of [4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
[4-(5-octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate has a molecular weight of 503.70 g/mol, XLogP of 9.52, 16 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-heptylbenzoate is sourced from PubChem (CID 19859180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).