methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate

C22H25FO4 — CID 135035381

IUPACmethyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate
SMILESCOC(=O)[C@H](C)[C@H](OCc1ccccc1)[C@H](C)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H25FO4/c1-15(20(24)13-17-9-11-19(23)12-10-17)21(16(2)22(25)26-3)27-14-18-7-5-4-6-8-18/h4-12,15-16,21H,13-14H2,1-3H3/t15-,16-,21-/m1/s1
InChIKeyHWLDYBZDXFLBNE-WHSLLNHNSA-N
MW372.44 g/mol
LogP3.97
Rot. Bonds9

About methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate

methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate (PubChem CID 135035381) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate
PubChem CID135035381
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Namemethyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate
SMILESCOC(=O)[C@H](C)[C@H](OCc1ccccc1)[C@H](C)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H25FO4/c1-15(20(24)13-17-9-11-19(23)12-10-17)21(16(2)22(25)26-3)27-14-18-7-5-4-6-8-18/h4-12,15-16,21H,13-14H2,1-3H3/t15-,16-,21-/m1/s1
InChIKeyHWLDYBZDXFLBNE-WHSLLNHNSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate?
The IUPAC name of methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate (CID 135035381) is methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate.
What is the SMILES notation for methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate?
The canonical SMILES for methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate is COC(=O)[C@H](C)[C@H](OCc1ccccc1)[C@H](C)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate?
The InChIKey is HWLDYBZDXFLBNE-WHSLLNHNSA-N. The full InChI is InChI=1S/C22H25FO4/c1-15(20(24)13-17-9-11-19(23)12-10-17)21(16(2)22(25)26-3)27-14-18-7-5-4-6-8-18/h4-12,15-16,21H,13-14H2,1-3H3/t15-,16-,21-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate?
methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate has a molecular weight of 372.44 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate is sourced from PubChem (CID 135035381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).