methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate

C26H30FNO5 — CID 69282337

IUPACmethyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate
SMILESCCO[C@@H](Cc1c(C)cc(O[C@@H](C)c2coc(-c3ccc(F)c(C)c3)n2)cc1C)C(=O)OC
InChIInChI=1S/C26H30FNO5/c1-7-31-24(26(29)30-6)13-21-15(2)11-20(12-16(21)3)33-18(5)23-14-32-25(28-23)19-8-9-22(27)17(4)10-19/h8-12,14,18,24H,7,13H2,1-6H3/t18-,24-/m0/s1
InChIKeyKSDZTTXPHHKGIL-UUOWRZLLSA-N
MW455.53 g/mol
LogP5.67
Rot. Bonds9

About methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate

methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate (PubChem CID 69282337) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate
PubChem CID69282337
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Namemethyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate
SMILESCCO[C@@H](Cc1c(C)cc(O[C@@H](C)c2coc(-c3ccc(F)c(C)c3)n2)cc1C)C(=O)OC
InChIInChI=1S/C26H30FNO5/c1-7-31-24(26(29)30-6)13-21-15(2)11-20(12-16(21)3)33-18(5)23-14-32-25(28-23)19-8-9-22(27)17(4)10-19/h8-12,14,18,24H,7,13H2,1-6H3/t18-,24-/m0/s1
InChIKeyKSDZTTXPHHKGIL-UUOWRZLLSA-N
XLogP5.67
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate?
The IUPAC name of methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate (CID 69282337) is methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate?
The canonical SMILES for methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate is CCO[C@@H](Cc1c(C)cc(O[C@@H](C)c2coc(-c3ccc(F)c(C)c3)n2)cc1C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate?
The InChIKey is KSDZTTXPHHKGIL-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-7-31-24(26(29)30-6)13-21-15(2)11-20(12-16(21)3)33-18(5)23-14-32-25(28-23)19-8-9-22(27)17(4)10-19/h8-12,14,18,24H,7,13H2,1-6H3/t18-,24-/m0/s1.
What are the key properties of methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate?
methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate has a molecular weight of 455.53 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethoxy-3-[4-[(1S)-1-[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-2,6-dimethylphenyl]propanoate is sourced from PubChem (CID 69282337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).