4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid

C33H32N2O5 — CID 70142176

About 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid (PubChem CID 70142176) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
• PubChem CID: 70142176
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
• SMILES: CC(C)(Cc1ccc(Oc2ccccc2)cc1)NC[C@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
• InChI: InChI=1S/C33H32N2O5/c1-33(2,19-23-8-16-30(17-9-23)40-29-6-4-3-5-7-29)35-21-28(36)22-39-31-18-26(14-15-27(31)20-34)24-10-12-25(13-11-24)32(37)38/h3-18,28,35-36H,19,21-22H2,1-2H3,(H,37,38)/t28-/m0/s1
• InChIKey: HDYRGQCDUFAMJD-NDEPHWFRSA-N
• XLogP: 6.07
• TPSA: 111.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid?

The IUPAC name of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid (CID 70142176) is 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid?

The canonical SMILES for 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid is CC(C)(Cc1ccc(Oc2ccccc2)cc1)NC[C@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N.

What is the InChIKey of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid?

The InChIKey is HDYRGQCDUFAMJD-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-33(2,19-23-8-16-30(17-9-23)40-29-6-4-3-5-7-29)35-21-28(36)22-39-31-18-26(14-15-27(31)20-34)24-10-12-25(13-11-24)32(37)38/h3-18,28,35-36H,19,21-22H2,1-2H3,(H,37,38)/t28-/m0/s1.

What are the key properties of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid?

4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid has a molecular weight of 536.63 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid is sourced from PubChem (CID 70142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).