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

C32H40FNO2 — CID 19858650

IUPAC[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C32H40FNO2/c1-3-5-7-9-11-13-25-15-21-29(30(33)23-25)32(35)36-28-19-17-27(18-20-28)31-22-16-26(24-34-31)14-12-10-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyRGOLBKXFTSXYBA-UHFFFAOYSA-N
MW489.68 g/mol
LogP9.13
Rot. Bonds15

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

[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate (PubChem CID 19858650) has the molecular formula C32H40FNO2 and a molecular weight of 489.68 g/mol. Its IUPAC name is [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate.

Molecular Properties

Compound Name[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
PubChem CID19858650
Molecular FormulaC32H40FNO2
Molecular Weight489.68 g/mol
Exact Mass489.30
IUPAC Name[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C32H40FNO2/c1-3-5-7-9-11-13-25-15-21-29(30(33)23-25)32(35)36-28-19-17-27(18-20-28)31-22-16-26(24-34-31)14-12-10-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyRGOLBKXFTSXYBA-UHFFFAOYSA-N
XLogP9.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 59.13
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-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The IUPAC name of [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate (CID 19858650) is [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate.
What is the SMILES notation for [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The canonical SMILES for [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate is CCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCC)cc3F)cc2)nc1.
What is the InChIKey of [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The InChIKey is RGOLBKXFTSXYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO2/c1-3-5-7-9-11-13-25-15-21-29(30(33)23-25)32(35)36-28-19-17-27(18-20-28)31-22-16-26(24-34-31)14-12-10-8-6-4-2/h15-24H,3-14H2,1-2H3.
What are the key properties of [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
[4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate has a molecular weight of 489.68 g/mol, XLogP of 9.13, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate is sourced from PubChem (CID 19858650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).