benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate

C20H21FO4 — CID 175850448

IUPACbenzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate
SMILESCCOC(=O)Cc1cccc([C@H](C)C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C20H21FO4/c1-3-24-18(22)12-16-10-7-11-17(19(16)21)14(2)20(23)25-13-15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOFICXYOBVKWKDH-AWEZNQCLSA-N
MW344.38 g/mol
LogP3.78
Rot. Bonds7

About benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate

benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate (PubChem CID 175850448) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate
PubChem CID175850448
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Namebenzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate
SMILESCCOC(=O)Cc1cccc([C@H](C)C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C20H21FO4/c1-3-24-18(22)12-16-10-7-11-17(19(16)21)14(2)20(23)25-13-15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOFICXYOBVKWKDH-AWEZNQCLSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate?
The IUPAC name of benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate (CID 175850448) is benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate is CCOC(=O)Cc1cccc([C@H](C)C(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate?
The InChIKey is OFICXYOBVKWKDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FO4/c1-3-24-18(22)12-16-10-7-11-17(19(16)21)14(2)20(23)25-13-15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate?
benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate has a molecular weight of 344.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]propanoate is sourced from PubChem (CID 175850448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).