ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate

C20H19FO4 — CID 54010086

IUPACethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C20H19FO4/c1-3-25-20(24)19(23)12-18(22)13(2)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyKRRZHNQGNUQEHV-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.69
Rot. Bonds7

About ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate

ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate (PubChem CID 54010086) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate.

Molecular Properties

Compound Nameethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate
PubChem CID54010086
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Nameethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C20H19FO4/c1-3-25-20(24)19(23)12-18(22)13(2)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyKRRZHNQGNUQEHV-UHFFFAOYSA-N
XLogP3.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate?
The IUPAC name of ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate (CID 54010086) is ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate.
What is the SMILES notation for ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate?
The canonical SMILES for ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate is CCOC(=O)C(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate?
The InChIKey is KRRZHNQGNUQEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4/c1-3-25-20(24)19(23)12-18(22)13(2)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate?
ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate has a molecular weight of 342.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate is sourced from PubChem (CID 54010086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).