3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid

C25H29NO5 — CID 11235560

IUPAC3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ncco2)c1
InChIInChI=1S/C25H29NO5/c1-4-19-5-9-23(22(16-19)25-26-12-14-30-25)31-18(3)11-13-29-21-8-6-20(17(2)15-21)7-10-24(27)28/h5-6,8-9,12,14-16,18H,4,7,10-11,13H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyZDPYRQHDVDJEMD-GOSISDBHSA-N
MW423.51 g/mol
LogP5.47
Rot. Bonds11

About 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11235560) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
PubChem CID11235560
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ncco2)c1
InChIInChI=1S/C25H29NO5/c1-4-19-5-9-23(22(16-19)25-26-12-14-30-25)31-18(3)11-13-29-21-8-6-20(17(2)15-21)7-10-24(27)28/h5-6,8-9,12,14-16,18H,4,7,10-11,13H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyZDPYRQHDVDJEMD-GOSISDBHSA-N
XLogP5.47
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid (CID 11235560) is 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ncco2)c1.
What is the InChIKey of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is ZDPYRQHDVDJEMD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-19-5-9-23(22(16-19)25-26-12-14-30-25)31-18(3)11-13-29-21-8-6-20(17(2)15-21)7-10-24(27)28/h5-6,8-9,12,14-16,18H,4,7,10-11,13H2,1-3H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 423.51 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[4-ethyl-2-(1,3-oxazol-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11235560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).