1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one

C22H23FO3 — CID 152890874

About 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one

1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one (PubChem CID 152890874) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
• PubChem CID: 152890874
• Molecular Formula: C22H23FO3
• Molecular Weight: 354.42 g/mol
• Exact Mass: 354.16
• IUPAC Name: 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
• SMILES: CCCC(=O)c1cc(C(=O)CC)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2
• InChI: InChI=1S/C22H23FO3/c1-3-8-19(25)15-11-16(18(24)4-2)22-17(12-15)21(20(13-23)26-22)14-9-6-5-7-10-14/h5-7,9-12,20-21H,3-4,8,13H2,1-2H3/t20-,21+/m1/s1
• InChIKey: UDKRQHFSJBGOEW-RTWAWAEBSA-N
• XLogP: 5.12
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?

The IUPAC name of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one (CID 152890874) is 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one.

What is the SMILES notation for 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?

The canonical SMILES for 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one is CCCC(=O)c1cc(C(=O)CC)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2.

What is the InChIKey of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?

The InChIKey is UDKRQHFSJBGOEW-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H23FO3/c1-3-8-19(25)15-11-16(18(24)4-2)22-17(12-15)21(20(13-23)26-22)14-9-6-5-7-10-14/h5-7,9-12,20-21H,3-4,8,13H2,1-2H3/t20-,21+/m1/s1.

What are the key properties of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?

1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one has a molecular weight of 354.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one is sourced from PubChem (CID 152890874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).