diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate

C20H21FO4 — CID 114982602

IUPACdiethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)OCC)c1ccccc1F
InChIInChI=1S/C20H21FO4/c1-3-24-18(22)20(19(23)25-4-2,14-15-10-6-5-7-11-15)16-12-8-9-13-17(16)21/h5-13H,3-4,14H2,1-2H3
InChIKeyZODXUMVPUAGUGY-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.43
Rot. Bonds7

About diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate

diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate (PubChem CID 114982602) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
PubChem CID114982602
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Namediethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)OCC)c1ccccc1F
InChIInChI=1S/C20H21FO4/c1-3-24-18(22)20(19(23)25-4-2,14-15-10-6-5-7-11-15)16-12-8-9-13-17(16)21/h5-13H,3-4,14H2,1-2H3
InChIKeyZODXUMVPUAGUGY-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
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ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
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ethyl 2-amino-2-benzylbutanoate
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ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
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ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 71516313
2-(2-fluorophenyl)-1-phenylbutan-2-amine
CID 79007656
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-6-hydroxyhexanoate
CID 106490555
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CID 175273324

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate?
The IUPAC name of diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate (CID 114982602) is diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate is CCOC(=O)C(Cc1ccccc1)(C(=O)OCC)c1ccccc1F.
What is the InChIKey of diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate?
The InChIKey is ZODXUMVPUAGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-3-24-18(22)20(19(23)25-4-2,14-15-10-6-5-7-11-15)16-12-8-9-13-17(16)21/h5-13H,3-4,14H2,1-2H3.
What are the key properties of diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate?
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate has a molecular weight of 344.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate is sourced from PubChem (CID 114982602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).