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

C23H22FNO2 — CID 4539089

IUPAC(2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3F)cc2)nc1
InChIInChI=1S/C23H22FNO2/c1-2-3-4-7-17-10-15-21(25-16-17)18-11-13-19(14-12-18)23(26)27-22-9-6-5-8-20(22)24/h5-6,8-16H,2-4,7H2,1H3
InChIKeyWARAXPKOKFRSAI-UHFFFAOYSA-N
MW363.43 g/mol
LogP5.84
Rot. Bonds7

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

(2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate (PubChem CID 4539089) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate
PubChem CID4539089
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Name(2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3F)cc2)nc1
InChIInChI=1S/C23H22FNO2/c1-2-3-4-7-17-10-15-21(25-16-17)18-11-13-19(14-12-18)23(26)27-22-9-6-5-8-20(22)24/h5-6,8-16H,2-4,7H2,1H3
InChIKeyWARAXPKOKFRSAI-UHFFFAOYSA-N
XLogP5.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.43
LogP ≤ 55.84
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 (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The IUPAC name of (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate (CID 4539089) is (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate.
What is the SMILES notation for (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The canonical SMILES for (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3F)cc2)nc1.
What is the InChIKey of (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The InChIKey is WARAXPKOKFRSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2/c1-2-3-4-7-17-10-15-21(25-16-17)18-11-13-19(14-12-18)23(26)27-22-9-6-5-8-20(22)24/h5-6,8-16H,2-4,7H2,1H3.
What are the key properties of (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
(2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate has a molecular weight of 363.43 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 4-(5-pentyl-2-pyridinyl)benzoate is sourced from PubChem (CID 4539089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).