2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid

C37H35F3N2O8 — CID 89284859

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 89284859) has the molecular formula C37H35F3N2O8 and a molecular weight of 692.69 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89284859
• Molecular Formula: C37H35F3N2O8
• Molecular Weight: 692.69 g/mol
• Exact Mass: 692.23
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OCC(C)C)cc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H35F3N2O8/c1-23(2)22-49-29-15-8-26(9-16-29)36(47)50-30-13-4-24(5-14-30)20-42(21-34(44)45)35(46)25-6-11-28(12-7-25)41-33(43)18-27-10-17-31(48-3)19-32(27)37(38,39)40/h4-17,19,23H,18,20-22H2,1-3H3,(H,41,43)(H,44,45)
• InChIKey: XXNXFEGHVUKJAX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.69
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid (CID 89284859) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OCC(C)C)cc4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The InChIKey is XXNXFEGHVUKJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O8/c1-23(2)22-49-29-15-8-26(9-16-29)36(47)50-30-13-4-24(5-14-30)20-42(21-34(44)45)35(46)25-6-11-28(12-7-25)41-33(43)18-27-10-17-31(48-3)19-32(27)37(38,39)40/h4-17,19,23H,18,20-22H2,1-3H3,(H,41,43)(H,44,45).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 692.69 g/mol, XLogP of 6.88, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89284859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).