ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate

C19H18F2O3 — CID 19785552

IUPACethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)c1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H18F2O3/c1-3-24-19(23)11-18(22)12(2)14-6-9-16(17(21)10-14)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3
InChIKeyNJNNTOVYDBGTSD-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.26
Rot. Bonds6

About ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate

ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate (PubChem CID 19785552) has the molecular formula C19H18F2O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate
PubChem CID19785552
Molecular FormulaC19H18F2O3
Molecular Weight332.35 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)c1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H18F2O3/c1-3-24-19(23)11-18(22)12(2)14-6-9-16(17(21)10-14)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3
InChIKeyNJNNTOVYDBGTSD-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate?
The IUPAC name of ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate (CID 19785552) is ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate?
The canonical SMILES for ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate is CCOC(=O)CC(=O)C(C)c1ccc(-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate?
The InChIKey is NJNNTOVYDBGTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O3/c1-3-24-19(23)11-18(22)12(2)14-6-9-16(17(21)10-14)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate?
ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate has a molecular weight of 332.35 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate is sourced from PubChem (CID 19785552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).