3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide

C23H32INO6 — CID 172695402

About 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide

3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide (PubChem CID 172695402) has the molecular formula C23H32INO6 and a molecular weight of 545.41 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide.

Molecular Properties

• Compound Name: 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide
• PubChem CID: 172695402
• Molecular Formula: C23H32INO6
• Molecular Weight: 545.41 g/mol
• Exact Mass: 545.13
• IUPAC Name: 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide
• SMILES: CCc1oc(-c2ccc(C)cc2)nc1CO[C@H]1CCC[C@@H](OCC(OC)C(=O)O)C1.I
• InChI: InChI=1S/C23H31NO6.HI/c1-4-20-19(24-22(30-20)16-10-8-15(2)9-11-16)13-28-17-6-5-7-18(12-17)29-14-21(27-3)23(25)26;/h8-11,17-18,21H,4-7,12-14H2,1-3H3,(H,25,26);1H/t17-,18+,21?;/m0./s1
• InChIKey: CGFKCJSLWMUFEW-KIXFMWMNSA-N
• XLogP: 4.77
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide?

The IUPAC name of 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide (CID 172695402) is 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide.

What is the SMILES notation for 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide?

The canonical SMILES for 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide is CCc1oc(-c2ccc(C)cc2)nc1CO[C@H]1CCC[C@@H](OCC(OC)C(=O)O)C1.I.

What is the InChIKey of 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide?

The InChIKey is CGFKCJSLWMUFEW-KIXFMWMNSA-N. The full InChI is InChI=1S/C23H31NO6.HI/c1-4-20-19(24-22(30-20)16-10-8-15(2)9-11-16)13-28-17-6-5-7-18(12-17)29-14-21(27-3)23(25)26;/h8-11,17-18,21H,4-7,12-14H2,1-3H3,(H,25,26);1H/t17-,18+,21?;/m0./s1.

What are the key properties of 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide?

3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide has a molecular weight of 545.41 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide is sourced from PubChem (CID 172695402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).