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

C33H32N2O4 — CID 70142325

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

4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid (PubChem CID 70142325) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
• PubChem CID: 70142325
• Molecular Formula: C33H32N2O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
• SMILES: CC(C)(Cc1ccccc1-c1ccccc1)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
• InChI: InChI=1S/C33H32N2O4/c1-33(2,19-27-10-6-7-11-30(27)24-8-4-3-5-9-24)35-21-29(36)22-39-31-18-26(16-17-28(31)20-34)23-12-14-25(15-13-23)32(37)38/h3-18,29,35-36H,19,21-22H2,1-2H3,(H,37,38)/t29-/m1/s1
• InChIKey: QEQRWTYXVRBLDM-GDLZYMKVSA-N
• XLogP: 5.94
• TPSA: 102.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid (CID 70142325) is 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid.

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

The canonical SMILES for 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid is CC(C)(Cc1ccccc1-c1ccccc1)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N.

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

The InChIKey is QEQRWTYXVRBLDM-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-33(2,19-27-10-6-7-11-30(27)24-8-4-3-5-9-24)35-21-29(36)22-39-31-18-26(16-17-28(31)20-34)23-12-14-25(15-13-23)32(37)38/h3-18,29,35-36H,19,21-22H2,1-2H3,(H,37,38)/t29-/m1/s1.

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

4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid is sourced from PubChem (CID 70142325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).