3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid

C29H35NO5 — CID 90916607

About 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid

3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid (PubChem CID 90916607) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid
• PubChem CID: 90916607
• Molecular Formula: C29H35NO5
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.25
• IUPAC Name: 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid
• SMILES: Cc1oc(C2CCCCC2)nc1CCOc1ccc(CCC(=O)O)c(C(O)Cc2ccccc2)c1
• InChI: InChI=1S/C29H35NO5/c1-20-26(30-29(35-20)23-10-6-3-7-11-23)16-17-34-24-14-12-22(13-15-28(32)33)25(19-24)27(31)18-21-8-4-2-5-9-21/h2,4-5,8-9,12,14,19,23,27,31H,3,6-7,10-11,13,15-18H2,1H3,(H,32,33)
• InChIKey: GUPRIPIWLGJXAD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid (CID 90916607) is 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid is Cc1oc(C2CCCCC2)nc1CCOc1ccc(CCC(=O)O)c(C(O)Cc2ccccc2)c1.

What is the InChIKey of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid?

The InChIKey is GUPRIPIWLGJXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-20-26(30-29(35-20)23-10-6-3-7-11-23)16-17-34-24-14-12-22(13-15-28(32)33)25(19-24)27(31)18-21-8-4-2-5-9-21/h2,4-5,8-9,12,14,19,23,27,31H,3,6-7,10-11,13,15-18H2,1H3,(H,32,33).

What are the key properties of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid?

3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid has a molecular weight of 477.60 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid is sourced from PubChem (CID 90916607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).