(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate

C21H14F2O4 — CID 8751820

IUPAC(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C21H14F2O4/c22-18-11-10-17(12-19(18)23)27-20(24)13-26-16-8-6-15(7-9-16)21(25)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyDOCPIGDEYWSCDL-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.18
Rot. Bonds6

About (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate

(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate (PubChem CID 8751820) has the molecular formula C21H14F2O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
PubChem CID8751820
Molecular FormulaC21H14F2O4
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C21H14F2O4/c22-18-11-10-17(12-19(18)23)27-20(24)13-26-16-8-6-15(7-9-16)21(25)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyDOCPIGDEYWSCDL-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 2-(4-benzoylphenoxy)acetate
CID 7926828
(4-benzoylphenyl) 2-pyridin-4-yloxyacetate
CID 23732050
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
2-(4-benzoylphenoxy)-1-(2-fluorophenyl)ethanone
CID 7717893
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925584
ethenyl 2-(4-benzoylphenoxy)acetate
CID 154092320
bis(3,4-difluorophenyl) propanedioate
CID 90195185
[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate
CID 18228432
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate?
The IUPAC name of (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate (CID 8751820) is (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate is O=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate?
The InChIKey is DOCPIGDEYWSCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2O4/c22-18-11-10-17(12-19(18)23)27-20(24)13-26-16-8-6-15(7-9-16)21(25)14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate?
(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate has a molecular weight of 368.34 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 8751820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).