3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid

C30H32F3NO4 — CID 11692223

About 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid

3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid (PubChem CID 11692223) has the molecular formula C30H32F3NO4 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
• PubChem CID: 11692223
• Molecular Formula: C30H32F3NO4
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
• SMILES: CCCCCCC(O)(c1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H32F3NO4/c1-2-3-4-5-19-29(38,25-14-10-23(11-15-25)28(37)34-20-18-27(35)36)24-12-6-21(7-13-24)22-8-16-26(17-9-22)30(31,32)33/h6-17,38H,2-5,18-20H2,1H3,(H,34,37)(H,35,36)
• InChIKey: WZOQNRZYBCCYTM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid (CID 11692223) is 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid is CCCCCCC(O)(c1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?

The InChIKey is WZOQNRZYBCCYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO4/c1-2-3-4-5-19-29(38,25-14-10-23(11-15-25)28(37)34-20-18-27(35)36)24-12-6-21(7-13-24)22-8-16-26(17-9-22)30(31,32)33/h6-17,38H,2-5,18-20H2,1H3,(H,34,37)(H,35,36).

What are the key properties of 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid?

3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 527.58 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11692223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).