3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid

C32H38FNO4 — CID 143156979

About 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid (PubChem CID 143156979) has the molecular formula C32H38FNO4 and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
• PubChem CID: 143156979
• Molecular Formula: C32H38FNO4
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.28
• IUPAC Name: 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
• SMILES: CCCCCCC(Oc1ccc(-c2ccc(C(C)(C)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C32H38FNO4/c1-4-5-6-7-8-29(25-9-11-26(12-10-25)31(37)34-22-21-30(35)36)38-28-19-15-24(16-20-28)23-13-17-27(18-14-23)32(2,3)33/h9-20,29H,4-8,21-22H2,1-3H3,(H,34,37)(H,35,36)
• InChIKey: MPUUOIABZUEYIZ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
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-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid (CID 143156979) is 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(-c2ccc(C(C)(C)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid?

The InChIKey is MPUUOIABZUEYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO4/c1-4-5-6-7-8-29(25-9-11-26(12-10-25)31(37)34-22-21-30(35)36)38-28-19-15-24(16-20-28)23-13-17-27(18-14-23)32(2,3)33/h9-20,29H,4-8,21-22H2,1-3H3,(H,34,37)(H,35,36).

What are the key properties of 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 519.66 g/mol, XLogP of 7.85, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143156979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).