4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid

C34H39NO4 — CID 59016809

About 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid

4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid (PubChem CID 59016809) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid
• PubChem CID: 59016809
• Molecular Formula: C34H39NO4
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.29
• IUPAC Name: 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid
• SMILES: CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H39NO4/c1-24(32-11-7-6-9-28(32)17-12-25-13-18-29(19-14-25)33(37)38)39-23-31(36)22-35-34(2,3)21-26-15-16-27-8-4-5-10-30(27)20-26/h4-11,13-16,18-20,24,31,35-36H,12,17,21-23H2,1-3H3,(H,37,38)/t24?,31-/m1/s1
• InChIKey: RPJHZIIICNIZPX-BMXGUMNWSA-N
• XLogP: 6.37
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid (CID 59016809) is 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid is CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid?

The InChIKey is RPJHZIIICNIZPX-BMXGUMNWSA-N. The full InChI is InChI=1S/C34H39NO4/c1-24(32-11-7-6-9-28(32)17-12-25-13-18-29(19-14-25)33(37)38)39-23-31(36)22-35-34(2,3)21-26-15-16-27-8-4-5-10-30(27)20-26/h4-11,13-16,18-20,24,31,35-36H,12,17,21-23H2,1-3H3,(H,37,38)/t24?,31-/m1/s1.

What are the key properties of 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid?

4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid has a molecular weight of 525.69 g/mol, XLogP of 6.37, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 59016809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).