2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

C21H21FN2O2 — CID 56658580

IUPAC2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCc1nccn1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H21FN2O2/c1-15(21(25)26-13-12-24-11-10-23-16(24)2)18-8-9-19(20(22)14-18)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyIFDJIUKSOXJDPW-HNNXBMFYSA-N
MW352.41 g/mol
LogP4.34
Rot. Bonds6

About 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 56658580) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID56658580
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCc1nccn1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H21FN2O2/c1-15(21(25)26-13-12-24-11-10-23-16(24)2)18-8-9-19(20(22)14-18)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyIFDJIUKSOXJDPW-HNNXBMFYSA-N
XLogP4.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate (CID 56658580) is 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate is Cc1nccn1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is IFDJIUKSOXJDPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-15(21(25)26-13-12-24-11-10-23-16(24)2)18-8-9-19(20(22)14-18)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 352.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 56658580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).