ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate

C19H19FO3 — CID 19785540

IUPACethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H19FO3/c1-3-23-19(22)12-18(21)13(2)15-9-10-16(17(20)11-15)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyUYHBPEPFPZTUGK-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate

ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate (PubChem CID 19785540) has the molecular formula C19H19FO3 and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
PubChem CID19785540
Molecular FormulaC19H19FO3
Molecular Weight314.36 g/mol
Exact Mass314.13
IUPAC Nameethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H19FO3/c1-3-23-19(22)12-18(21)13(2)15-9-10-16(17(20)11-15)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyUYHBPEPFPZTUGK-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.12
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-phenylphenyl)-3-oxopentanoate?
The IUPAC name of ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate (CID 19785540) is ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate.
What is the SMILES notation for ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate?
The canonical SMILES for ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate is CCOC(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate?
The InChIKey is UYHBPEPFPZTUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO3/c1-3-23-19(22)12-18(21)13(2)15-9-10-16(17(20)11-15)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate?
ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate has a molecular weight of 314.36 g/mol, XLogP of 4.12, 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-phenylphenyl)-3-oxopentanoate is sourced from PubChem (CID 19785540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).