3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

C35H34F3NO5 — CID 11851952

About 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11851952) has the molecular formula C35H34F3NO5 and a molecular weight of 605.65 g/mol. Its IUPAC name is 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 11851952
• Molecular Formula: C35H34F3NO5
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.24
• IUPAC Name: 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCc2ccc(C(=O)NCCC(=O)O)cc2)cc1
• InChI: InChI=1S/C35H34F3NO5/c1-2-3-22-43-30-15-12-26(13-16-30)32-19-14-28(25-10-17-31(18-11-25)44-35(36,37)38)23-29(32)9-6-24-4-7-27(8-5-24)34(42)39-21-20-33(40)41/h4-5,7-8,10-19,23H,2-3,6,9,20-22H2,1H3,(H,39,42)(H,40,41)
• InChIKey: CBOAVLKNGLXSIA-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (CID 11851952) is 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is CCCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCc2ccc(C(=O)NCCC(=O)O)cc2)cc1.

What is the InChIKey of 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is CBOAVLKNGLXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3NO5/c1-2-3-22-43-30-15-12-26(13-16-30)32-19-14-28(25-10-17-31(18-11-25)44-35(36,37)38)23-29(32)9-6-24-4-7-27(8-5-24)34(42)39-21-20-33(40)41/h4-5,7-8,10-19,23H,2-3,6,9,20-22H2,1H3,(H,39,42)(H,40,41).

What are the key properties of 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 605.65 g/mol, XLogP of 8.09, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11851952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).