(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H21F2NO5 — CID 71565705

About (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565705) has the molecular formula C27H21F2NO5 and a molecular weight of 477.46 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71565705
• Molecular Formula: C27H21F2NO5
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.14
• IUPAC Name: (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1
• InChI: InChI=1S/C27H21F2NO5/c28-22-14-21(25-20(24(22)29)10-12-34-25)17-6-8-19(9-7-17)35-15-16-3-1-4-18(13-16)26(31)30-11-2-5-23(30)27(32)33/h1,3-4,6-10,12-14,23H,2,5,11,15H2,(H,32,33)/t23-/m0/s1
• InChIKey: UTWCNDACNCUAIK-QHCPKHFHSA-N
• XLogP: 5.65
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565705) is (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.

What is the InChIKey of (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UTWCNDACNCUAIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21F2NO5/c28-22-14-21(25-20(24(22)29)10-12-34-25)17-6-8-19(9-7-17)35-15-16-3-1-4-18(13-16)26(31)30-11-2-5-23(30)27(32)33/h1,3-4,6-10,12-14,23H,2,5,11,15H2,(H,32,33)/t23-/m0/s1.

What are the key properties of (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 477.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).