methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate

C29H35ClF3NO6 — CID 58115673

About methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate

methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate (PubChem CID 58115673) has the molecular formula C29H35ClF3NO6 and a molecular weight of 586.05 g/mol. Its IUPAC name is methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate
• PubChem CID: 58115673
• Molecular Formula: C29H35ClF3NO6
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.21
• IUPAC Name: methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate
• SMILES: COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ccc(CCl)cc2C(F)(F)F)cc1C(=O)OC
• InChI: InChI=1S/C29H35ClF3NO6/c1-18-5-8-20(9-6-18)27(35)34(21(16-37-2)17-38-3)25-11-10-22(14-23(25)28(36)39-4)40-26-12-7-19(15-30)13-24(26)29(31,32)33/h7,10-14,18,20-21H,5-6,8-9,15-17H2,1-4H3
• InChIKey: XDOGKUXUUSJVKZ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate?

The IUPAC name of methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate (CID 58115673) is methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate.

What is the SMILES notation for methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate?

The canonical SMILES for methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate is COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ccc(CCl)cc2C(F)(F)F)cc1C(=O)OC.

What is the InChIKey of methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate?

The InChIKey is XDOGKUXUUSJVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3NO6/c1-18-5-8-20(9-6-18)27(35)34(21(16-37-2)17-38-3)25-11-10-22(14-23(25)28(36)39-4)40-26-12-7-19(15-30)13-24(26)29(31,32)33/h7,10-14,18,20-21H,5-6,8-9,15-17H2,1-4H3.

What are the key properties of methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate?

methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 586.05 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 58115673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).