ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate

C21H23FO3 — CID 22261387

IUPACethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FO3/c1-4-25-21(24)19(20(23)17-9-11-18(22)12-10-17)13-15-5-7-16(8-6-15)14(2)3/h5-12,14,19H,4,13H2,1-3H3
InChIKeyAJCUJXHCRMNGIA-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.55
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate (PubChem CID 22261387) has the molecular formula C21H23FO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate
PubChem CID22261387
Molecular FormulaC21H23FO3
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FO3/c1-4-25-21(24)19(20(23)17-9-11-18(22)12-10-17)13-15-5-7-16(8-6-15)14(2)3/h5-12,14,19H,4,13H2,1-3H3
InChIKeyAJCUJXHCRMNGIA-UHFFFAOYSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.55
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-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate (CID 22261387) is ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate is CCOC(=O)C(Cc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate?
The InChIKey is AJCUJXHCRMNGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO3/c1-4-25-21(24)19(20(23)17-9-11-18(22)12-10-17)13-15-5-7-16(8-6-15)14(2)3/h5-12,14,19H,4,13H2,1-3H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate has a molecular weight of 342.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoate is sourced from PubChem (CID 22261387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).