ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate

C30H37NO6 — CID 59820046

About ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate

ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate (PubChem CID 59820046) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
• PubChem CID: 59820046
• Molecular Formula: C30H37NO6
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.26
• IUPAC Name: ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
• SMILES: CCOC(=O)c1c(C)cccc1OCCO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1
• InChI: InChI=1S/C30H37NO6/c1-5-33-30(32)28-21(3)10-7-14-27(28)35-16-15-34-24-12-8-13-25(18-24)36-19-26-22(4)37-29(31-26)23-11-6-9-20(2)17-23/h6-7,9-11,14,17,24-25H,5,8,12-13,15-16,18-19H2,1-4H3/t24-,25+/m1/s1
• InChIKey: OJZRCHWQEYBDHI-RPBOFIJWSA-N
• XLogP: 6.37
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate?

The IUPAC name of ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate (CID 59820046) is ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate.

What is the SMILES notation for ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate?

The canonical SMILES for ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate is CCOC(=O)c1c(C)cccc1OCCO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1.

What is the InChIKey of ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate?

The InChIKey is OJZRCHWQEYBDHI-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H37NO6/c1-5-33-30(32)28-21(3)10-7-14-27(28)35-16-15-34-24-12-8-13-25(18-24)36-19-26-22(4)37-29(31-26)23-11-6-9-20(2)17-23/h6-7,9-11,14,17,24-25H,5,8,12-13,15-16,18-19H2,1-4H3/t24-,25+/m1/s1.

What are the key properties of ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate?

ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate has a molecular weight of 507.63 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate is sourced from PubChem (CID 59820046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).