2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid

C20H19FO5 — CID 22133230

IUPAC2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)c1ccc(F)cc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H19FO5/c1-2-26-19(25)20(18(23)24,12-14-6-4-3-5-7-14)13-17(22)15-8-10-16(21)11-9-15/h3-11H,2,12-13H2,1H3,(H,23,24)
InChIKeyXQFUJCBHFJJCEZ-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.28
Rot. Bonds8

About 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid

2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 22133230) has the molecular formula C20H19FO5 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
PubChem CID22133230
Molecular FormulaC20H19FO5
Molecular Weight358.37 g/mol
Exact Mass358.12
IUPAC Name2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)c1ccc(F)cc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H19FO5/c1-2-26-19(25)20(18(23)24,12-14-6-4-3-5-7-14)13-17(22)15-8-10-16(21)11-9-15/h3-11H,2,12-13H2,1H3,(H,23,24)
InChIKeyXQFUJCBHFJJCEZ-UHFFFAOYSA-N
XLogP3.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
CID 22289507
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid (CID 22133230) is 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid is CCOC(=O)C(CC(=O)c1ccc(F)cc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is XQFUJCBHFJJCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO5/c1-2-26-19(25)20(18(23)24,12-14-6-4-3-5-7-14)13-17(22)15-8-10-16(21)11-9-15/h3-11H,2,12-13H2,1H3,(H,23,24).
What are the key properties of 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid?
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 358.37 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 22133230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).