(2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid

C27H21FO5 — CID 58822803

About (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid

(2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid (PubChem CID 58822803) has the molecular formula C27H21FO5 and a molecular weight of 444.46 g/mol. Its IUPAC name is (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
• PubChem CID: 58822803
• Molecular Formula: C27H21FO5
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.14
• IUPAC Name: (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid
• SMILES: CO[C@@H](Cc1ccc(C#CCOc2ccc3c(-c4ccc(F)cc4)coc3c2)cc1)C(=O)O
• InChI: InChI=1S/C27H21FO5/c1-31-26(27(29)30)15-19-6-4-18(5-7-19)3-2-14-32-22-12-13-23-24(17-33-25(23)16-22)20-8-10-21(28)11-9-20/h4-13,16-17,26H,14-15H2,1H3,(H,29,30)/t26-/m0/s1
• InChIKey: FMHQDHCCGRVDHT-SANMLTNESA-N
• XLogP: 5.31
• TPSA: 68.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid (CID 58822803) is (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(C#CCOc2ccc3c(-c4ccc(F)cc4)coc3c2)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?

The InChIKey is FMHQDHCCGRVDHT-SANMLTNESA-N. The full InChI is InChI=1S/C27H21FO5/c1-31-26(27(29)30)15-19-6-4-18(5-7-19)3-2-14-32-22-12-13-23-24(17-33-25(23)16-22)20-8-10-21(28)11-9-20/h4-13,16-17,26H,14-15H2,1H3,(H,29,30)/t26-/m0/s1.

What are the key properties of (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid?

(2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid has a molecular weight of 444.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[[3-(4-fluorophenyl)-1-benzofuran-6-yl]oxy]prop-1-ynyl]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 58822803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).