(2-pyridin-2-ylphenyl) 4-bromobenzoate

C18H12BrNO2 — CID 86072270

IUPAC(2-pyridin-2-ylphenyl) 4-bromobenzoate
SMILESO=C(Oc1ccccc1-c1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO2/c19-14-10-8-13(9-11-14)18(21)22-17-7-2-1-5-15(17)16-6-3-4-12-20-16/h1-12H
InChIKeyUXJUCFOYZHKHBT-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.73
Rot. Bonds3

About (2-pyridin-2-ylphenyl) 4-bromobenzoate

(2-pyridin-2-ylphenyl) 4-bromobenzoate (PubChem CID 86072270) has the molecular formula C18H12BrNO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is (2-pyridin-2-ylphenyl) 4-bromobenzoate.

Molecular Properties

Compound Name(2-pyridin-2-ylphenyl) 4-bromobenzoate
PubChem CID86072270
Molecular FormulaC18H12BrNO2
Molecular Weight354.20 g/mol
Exact Mass353.01
IUPAC Name(2-pyridin-2-ylphenyl) 4-bromobenzoate
SMILESO=C(Oc1ccccc1-c1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO2/c19-14-10-8-13(9-11-14)18(21)22-17-7-2-1-5-15(17)16-6-3-4-12-20-16/h1-12H
InChIKeyUXJUCFOYZHKHBT-UHFFFAOYSA-N
XLogP4.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.73
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-pyridin-2-ylphenyl) 4-bromobenzoate?
The IUPAC name of (2-pyridin-2-ylphenyl) 4-bromobenzoate (CID 86072270) is (2-pyridin-2-ylphenyl) 4-bromobenzoate.
What is the SMILES notation for (2-pyridin-2-ylphenyl) 4-bromobenzoate?
The canonical SMILES for (2-pyridin-2-ylphenyl) 4-bromobenzoate is O=C(Oc1ccccc1-c1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of (2-pyridin-2-ylphenyl) 4-bromobenzoate?
The InChIKey is UXJUCFOYZHKHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2/c19-14-10-8-13(9-11-14)18(21)22-17-7-2-1-5-15(17)16-6-3-4-12-20-16/h1-12H.
What are the key properties of (2-pyridin-2-ylphenyl) 4-bromobenzoate?
(2-pyridin-2-ylphenyl) 4-bromobenzoate has a molecular weight of 354.20 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-ylphenyl) 4-bromobenzoate is sourced from PubChem (CID 86072270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).