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

C21H18BrNO2 — CID 15991033

IUPAC(4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)nc1
InChIInChI=1S/C21H18BrNO2/c1-2-3-15-4-13-20(23-14-15)16-5-7-17(8-6-16)21(24)25-19-11-9-18(22)10-12-19/h4-14H,2-3H2,1H3
InChIKeyZLGODQZDLHXUAD-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.68
Rot. Bonds5

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

(4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate (PubChem CID 15991033) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate
PubChem CID15991033
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name(4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)nc1
InChIInChI=1S/C21H18BrNO2/c1-2-3-15-4-13-20(23-14-15)16-5-7-17(8-6-16)21(24)25-19-11-9-18(22)10-12-19/h4-14H,2-3H2,1H3
InChIKeyZLGODQZDLHXUAD-UHFFFAOYSA-N
XLogP5.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.68
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 (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The IUPAC name of (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate (CID 15991033) is (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate.
What is the SMILES notation for (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The canonical SMILES for (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)nc1.
What is the InChIKey of (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The InChIKey is ZLGODQZDLHXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2/c1-2-3-15-4-13-20(23-14-15)16-5-7-17(8-6-16)21(24)25-19-11-9-18(22)10-12-19/h4-14H,2-3H2,1H3.
What are the key properties of (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate?
(4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate has a molecular weight of 396.28 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-(5-propyl-2-pyridinyl)benzoate is sourced from PubChem (CID 15991033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).