2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

C43H39F3N2O7 — CID 11700534

About 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11700534) has the molecular formula C43H39F3N2O7 and a molecular weight of 752.79 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
• PubChem CID: 11700534
• Molecular Formula: C43H39F3N2O7
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.27
• IUPAC Name: 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
• SMILES: CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCCOCc3ccccc3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C43H39F3N2O7/c1-48(2)41(51)37-27-29(15-24-38(37)47-40(50)36-13-7-6-12-35(36)31-16-20-33(21-17-31)43(44,45)46)11-8-14-39(49)55-34-22-18-32(19-23-34)42(52)54-26-25-53-28-30-9-4-3-5-10-30/h3-7,9-10,12-13,15-24,27H,8,11,14,25-26,28H2,1-2H3,(H,47,50)
• InChIKey: MMHQQVHVQPIMAM-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The IUPAC name of 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (CID 11700534) is 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

What is the SMILES notation for 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The canonical SMILES for 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCCOCc3ccccc3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The InChIKey is MMHQQVHVQPIMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F3N2O7/c1-48(2)41(51)37-27-29(15-24-38(37)47-40(50)36-13-7-6-12-35(36)31-16-20-33(21-17-31)43(44,45)46)11-8-14-39(49)55-34-22-18-32(19-23-34)42(52)54-26-25-53-28-30-9-4-3-5-10-30/h3-7,9-10,12-13,15-24,27H,8,11,14,25-26,28H2,1-2H3,(H,47,50).

What are the key properties of 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 752.79 g/mol, XLogP of 8.63, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11700534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).