3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

C26H32F3NO5 — CID 67199319

About 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67199319) has the molecular formula C26H32F3NO5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67199319
• Molecular Formula: C26H32F3NO5
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.22
• IUPAC Name: 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CCN1CCCc2cc(OCCCCCc3ccccc3)ccc2C1
• InChI: InChI=1S/C24H31NO3.C2HF3O2/c26-24(27)14-16-25-15-7-11-21-18-23(13-12-22(21)19-25)28-17-6-2-5-10-20-8-3-1-4-9-20;3-2(4,5)1(6)7/h1,3-4,8-9,12-13,18H,2,5-7,10-11,14-17,19H2,(H,26,27);(H,6,7)
• InChIKey: IRRZIGUGZCVKRP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.33
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-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 67199319) is 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1CCCc2cc(OCCCCCc3ccccc3)ccc2C1.

What is the InChIKey of 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IRRZIGUGZCVKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.C2HF3O2/c26-24(27)14-16-25-15-7-11-21-18-23(13-12-22(21)19-25)28-17-6-2-5-10-20-8-3-1-4-9-20;3-2(4,5)1(6)7/h1,3-4,8-9,12-13,18H,2,5-7,10-11,14-17,19H2,(H,26,27);(H,6,7).

What are the key properties of 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 495.54 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67199319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).