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

C21H18FNO2 — CID 3276152

IUPAC(2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3F)cc2)nc1
InChIInChI=1S/C21H18FNO2/c1-2-5-15-8-13-19(23-14-15)16-9-11-17(12-10-16)21(24)25-20-7-4-3-6-18(20)22/h3-4,6-14H,2,5H2,1H3
InChIKeyQDKAKEDXOPDFOJ-UHFFFAOYSA-N
MW335.38 g/mol
LogP5.06
Rot. Bonds5

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

(2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate (PubChem CID 3276152) has the molecular formula C21H18FNO2 and a molecular weight of 335.38 g/mol. Its IUPAC name is (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate
PubChem CID3276152
Molecular FormulaC21H18FNO2
Molecular Weight335.38 g/mol
Exact Mass335.13
IUPAC Name(2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3F)cc2)nc1
InChIInChI=1S/C21H18FNO2/c1-2-5-15-8-13-19(23-14-15)16-9-11-17(12-10-16)21(24)25-20-7-4-3-6-18(20)22/h3-4,6-14H,2,5H2,1H3
InChIKeyQDKAKEDXOPDFOJ-UHFFFAOYSA-N
XLogP5.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The IUPAC name of (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate (CID 3276152) is (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate.
What is the SMILES notation for (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The canonical SMILES for (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccccc3F)cc2)nc1.
What is the InChIKey of (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The InChIKey is QDKAKEDXOPDFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2/c1-2-5-15-8-13-19(23-14-15)16-9-11-17(12-10-16)21(24)25-20-7-4-3-6-18(20)22/h3-4,6-14H,2,5H2,1H3.
What are the key properties of (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
(2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate has a molecular weight of 335.38 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 4-(5-propyl-2-pyridinyl)benzoate is sourced from PubChem (CID 3276152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).