2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate

C28H32FNO2 — CID 15952310

IUPAC2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(F)c2)cc1
InChIInChI=1S/C28H32FNO2/c1-2-3-4-5-6-7-10-22-12-14-23(15-13-22)24-16-17-26(27(29)21-24)28(31)32-20-18-25-11-8-9-19-30-25/h8-9,11-17,19,21H,2-7,10,18,20H2,1H3
InChIKeyNHQLMBQQTCOKKX-UHFFFAOYSA-N
MW433.57 g/mol
LogP7.19
Rot. Bonds12

About 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate

2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate (PubChem CID 15952310) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate
PubChem CID15952310
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Name2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(F)c2)cc1
InChIInChI=1S/C28H32FNO2/c1-2-3-4-5-6-7-10-22-12-14-23(15-13-22)24-16-17-26(27(29)21-24)28(31)32-20-18-25-11-8-9-19-30-25/h8-9,11-17,19,21H,2-7,10,18,20H2,1H3
InChIKeyNHQLMBQQTCOKKX-UHFFFAOYSA-N
XLogP7.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 57.19
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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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate?
The IUPAC name of 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate (CID 15952310) is 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate.
What is the SMILES notation for 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate?
The canonical SMILES for 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(F)c2)cc1.
What is the InChIKey of 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate?
The InChIKey is NHQLMBQQTCOKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO2/c1-2-3-4-5-6-7-10-22-12-14-23(15-13-22)24-16-17-26(27(29)21-24)28(31)32-20-18-25-11-8-9-19-30-25/h8-9,11-17,19,21H,2-7,10,18,20H2,1H3.
What are the key properties of 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate?
2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate has a molecular weight of 433.57 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 2-fluoro-4-(4-octylphenyl)benzoate is sourced from PubChem (CID 15952310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).