methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate

C23H23ClFNO5 — CID 69279900

IUPACmethyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3F)oc2C)cc1Cl)C(=O)OC
InChIInChI=1S/C23H23ClFNO5/c1-4-29-21(23(27)28-3)11-15-9-10-16(12-18(15)24)30-13-20-14(2)31-22(26-20)17-7-5-6-8-19(17)25/h5-10,12,21H,4,11,13H2,1-3H3/t21-/m0/s1
InChIKeyUEFMZASQBVAUKO-NRFANRHFSA-N
MW447.89 g/mol
LogP5.14
Rot. Bonds9

About methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate

methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate (PubChem CID 69279900) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate
PubChem CID69279900
Molecular FormulaC23H23ClFNO5
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Namemethyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3F)oc2C)cc1Cl)C(=O)OC
InChIInChI=1S/C23H23ClFNO5/c1-4-29-21(23(27)28-3)11-15-9-10-16(12-18(15)24)30-13-20-14(2)31-22(26-20)17-7-5-6-8-19(17)25/h5-10,12,21H,4,11,13H2,1-3H3/t21-/m0/s1
InChIKeyUEFMZASQBVAUKO-NRFANRHFSA-N
XLogP5.14
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate (CID 69279900) is methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate is CCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3F)oc2C)cc1Cl)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is UEFMZASQBVAUKO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-4-29-21(23(27)28-3)11-15-9-10-16(12-18(15)24)30-13-20-14(2)31-22(26-20)17-7-5-6-8-19(17)25/h5-10,12,21H,4,11,13H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate?
methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 447.89 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 69279900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).