(2-phenylacetyl) 4-fluorobenzoate

C15H11FO3 — CID 174678547

IUPAC(2-phenylacetyl) 4-fluorobenzoate
SMILESO=C(Cc1ccccc1)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11FO3/c16-13-8-6-12(7-9-13)15(18)19-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyWWRWHUXOJVOBQG-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.75
Rot. Bonds3

About (2-phenylacetyl) 4-fluorobenzoate

(2-phenylacetyl) 4-fluorobenzoate (PubChem CID 174678547) has the molecular formula C15H11FO3 and a molecular weight of 258.25 g/mol. Its IUPAC name is (2-phenylacetyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2-phenylacetyl) 4-fluorobenzoate
PubChem CID174678547
Molecular FormulaC15H11FO3
Molecular Weight258.25 g/mol
Exact Mass258.07
IUPAC Name(2-phenylacetyl) 4-fluorobenzoate
SMILESO=C(Cc1ccccc1)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11FO3/c16-13-8-6-12(7-9-13)15(18)19-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyWWRWHUXOJVOBQG-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-phenylacetyl) 3-amino-4-hydroxybenzoate
CID 11708822
(2-phenylacetyl) propanoate
CID 91029268
(2-phenylacetyl) 2-aminobenzoate
CID 157127364
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
(2-phenylacetyl) 2-cyanoacetate
CID 162512622
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
[(E)-(2-phenyl-1-thiophen-2-ylethylidene)amino] 4-fluorobenzoate
CID 126057621
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
(2-phenylacetyl) butanoate
CID 54432060

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) 4-fluorobenzoate?
The IUPAC name of (2-phenylacetyl) 4-fluorobenzoate (CID 174678547) is (2-phenylacetyl) 4-fluorobenzoate.
What is the SMILES notation for (2-phenylacetyl) 4-fluorobenzoate?
The canonical SMILES for (2-phenylacetyl) 4-fluorobenzoate is O=C(Cc1ccccc1)OC(=O)c1ccc(F)cc1.
What is the InChIKey of (2-phenylacetyl) 4-fluorobenzoate?
The InChIKey is WWRWHUXOJVOBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO3/c16-13-8-6-12(7-9-13)15(18)19-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (2-phenylacetyl) 4-fluorobenzoate?
(2-phenylacetyl) 4-fluorobenzoate has a molecular weight of 258.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) 4-fluorobenzoate is sourced from PubChem (CID 174678547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).