(4-benzoylphenyl) 2-chloro-6-fluorobenzoate

C20H12ClFO3 — CID 2678926

IUPAC(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C20H12ClFO3/c21-16-7-4-8-17(22)18(16)20(24)25-15-11-9-14(10-12-15)19(23)13-5-2-1-3-6-13/h1-12H
InChIKeyKRBRWQAOZGJGQW-UHFFFAOYSA-N
MW354.76 g/mol
LogP4.93
Rot. Bonds4

About (4-benzoylphenyl) 2-chloro-6-fluorobenzoate

(4-benzoylphenyl) 2-chloro-6-fluorobenzoate (PubChem CID 2678926) has the molecular formula C20H12ClFO3 and a molecular weight of 354.76 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
PubChem CID2678926
Molecular FormulaC20H12ClFO3
Molecular Weight354.76 g/mol
Exact Mass354.05
IUPAC Name(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C20H12ClFO3/c21-16-7-4-8-17(22)18(16)20(24)25-15-11-9-14(10-12-15)19(23)13-5-2-1-3-6-13/h1-12H
InChIKeyKRBRWQAOZGJGQW-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.93
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-benzoylphenyl) 2-chloro-6-fluorobenzoate?
The IUPAC name of (4-benzoylphenyl) 2-chloro-6-fluorobenzoate (CID 2678926) is (4-benzoylphenyl) 2-chloro-6-fluorobenzoate.
What is the SMILES notation for (4-benzoylphenyl) 2-chloro-6-fluorobenzoate?
The canonical SMILES for (4-benzoylphenyl) 2-chloro-6-fluorobenzoate is O=C(c1ccccc1)c1ccc(OC(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-chloro-6-fluorobenzoate?
The InChIKey is KRBRWQAOZGJGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFO3/c21-16-7-4-8-17(22)18(16)20(24)25-15-11-9-14(10-12-15)19(23)13-5-2-1-3-6-13/h1-12H.
What are the key properties of (4-benzoylphenyl) 2-chloro-6-fluorobenzoate?
(4-benzoylphenyl) 2-chloro-6-fluorobenzoate has a molecular weight of 354.76 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2678926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).