5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

C34H37NO5 — CID 68566530

About 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 68566530) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
• PubChem CID: 68566530
• Molecular Formula: C34H37NO5
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.27
• IUPAC Name: 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
• SMILES: CC(OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1cc2c(c(C(=O)O)c1)OCC2
• InChI: InChI=1S/C34H37NO5/c1-22(29-10-6-7-11-30(29)27-17-26-14-15-39-32(26)31(18-27)33(37)38)40-21-28(36)20-35-34(2,3)19-23-12-13-24-8-4-5-9-25(24)16-23/h4-13,16-18,22,28,35-36H,14-15,19-21H2,1-3H3,(H,37,38)/t22?,28-/m0/s1
• InChIKey: ZBSVHERBZLDMOZ-WNWQKLGWSA-N
• XLogP: 6.19
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The IUPAC name of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 68566530) is 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

What is the SMILES notation for 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The canonical SMILES for 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is CC(OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1cc2c(c(C(=O)O)c1)OCC2.

What is the InChIKey of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The InChIKey is ZBSVHERBZLDMOZ-WNWQKLGWSA-N. The full InChI is InChI=1S/C34H37NO5/c1-22(29-10-6-7-11-30(29)27-17-26-14-15-39-32(26)31(18-27)33(37)38)40-21-28(36)20-35-34(2,3)19-23-12-13-24-8-4-5-9-25(24)16-23/h4-13,16-18,22,28,35-36H,14-15,19-21H2,1-3H3,(H,37,38)/t22?,28-/m0/s1.

What are the key properties of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 539.67 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 68566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).