methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

C30H32F3NO5 — CID 58007958

About methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (PubChem CID 58007958) has the molecular formula C30H32F3NO5 and a molecular weight of 543.58 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
• PubChem CID: 58007958
• Molecular Formula: C30H32F3NO5
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
• SMILES: COC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OC(C)(C)C
• InChI: InChI=1S/C30H32F3NO5/c1-29(2,3)39-26-18-15-23(22-13-16-24(17-14-22)38-30(31,32)33)20-25(26)34(27(35)28(36)37-4)19-9-8-12-21-10-6-5-7-11-21/h5-7,10-11,13-18,20H,8-9,12,19H2,1-4H3
• InChIKey: PNIMELPWQLXFEU-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?

The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (CID 58007958) is methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?

The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is COC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OC(C)(C)C.

What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?

The InChIKey is PNIMELPWQLXFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO5/c1-29(2,3)39-26-18-15-23(22-13-16-24(17-14-22)38-30(31,32)33)20-25(26)34(27(35)28(36)37-4)19-9-8-12-21-10-6-5-7-11-21/h5-7,10-11,13-18,20H,8-9,12,19H2,1-4H3.

What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?

methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate has a molecular weight of 543.58 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 58007958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).