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

C37H35F3N2O7 — CID 11636105

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

3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11636105) has the molecular formula C37H35F3N2O7 and a molecular weight of 676.69 g/mol. Its IUPAC name is 3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

• Compound Name: 3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
• PubChem CID: 11636105
• Molecular Formula: C37H35F3N2O7
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.24
• IUPAC Name: 3-hydroxypropyl 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)OCCCO)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C37H35F3N2O7/c1-42(2)35(46)31-23-24(7-5-10-33(44)49-28-18-14-26(15-19-28)36(47)48-22-6-21-43)11-20-32(31)41-34(45)30-9-4-3-8-29(30)25-12-16-27(17-13-25)37(38,39)40/h3-4,8-9,11-20,23,43H,5-7,10,21-22H2,1-2H3,(H,41,45)
• InChIKey: JBYIAPZPDGFVSN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
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 3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The IUPAC name of 3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (CID 11636105) is 3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

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

The canonical SMILES for 3-hydroxypropyl 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)OCCCO)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is JBYIAPZPDGFVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O7/c1-42(2)35(46)31-23-24(7-5-10-33(44)49-28-18-14-26(15-19-28)36(47)48-22-6-21-43)11-20-32(31)41-34(45)30-9-4-3-8-29(30)25-12-16-27(17-13-25)37(38,39)40/h3-4,8-9,11-20,23,43H,5-7,10,21-22H2,1-2H3,(H,41,45).

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

3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 676.69 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11636105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).