ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate

C17H15FO3 — CID 21491870

IUPACethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H15FO3/c1-2-21-17(20)11-16(19)13-9-7-12(8-10-13)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3
InChIKeyYJXBQDLLEYHGBM-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.63
Rot. Bonds5

About ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate

ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate (PubChem CID 21491870) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate
PubChem CID21491870
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Nameethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H15FO3/c1-2-21-17(20)11-16(19)13-9-7-12(8-10-13)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3
InChIKeyYJXBQDLLEYHGBM-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.63
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 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate (CID 21491870) is ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate?
The InChIKey is YJXBQDLLEYHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c1-2-21-17(20)11-16(19)13-9-7-12(8-10-13)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate?
ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate has a molecular weight of 286.30 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 21491870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).