ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate

C16H12BrFO3 — CID 141261608

IUPACethyl 5-bromo-2-(4-fluorobenzoyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFO3/c1-2-21-16(20)14-9-11(17)5-8-13(14)15(19)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3
InChIKeyXAIGZTQCUZKAKH-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.00
Rot. Bonds4

About ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate

ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate (PubChem CID 141261608) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-fluorobenzoyl)benzoate
PubChem CID141261608
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Nameethyl 5-bromo-2-(4-fluorobenzoyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFO3/c1-2-21-16(20)14-9-11(17)5-8-13(14)15(19)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3
InChIKeyXAIGZTQCUZKAKH-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate?
The IUPAC name of ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate (CID 141261608) is ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate.
What is the SMILES notation for ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate?
The canonical SMILES for ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate is CCOC(=O)c1cc(Br)ccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate?
The InChIKey is XAIGZTQCUZKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c1-2-21-16(20)14-9-11(17)5-8-13(14)15(19)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate?
ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate has a molecular weight of 351.17 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-fluorobenzoyl)benzoate is sourced from PubChem (CID 141261608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).