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

C31H31ClN2O4 — CID 70141843

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

2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride (PubChem CID 70141843) has the molecular formula C31H31ClN2O4 and a molecular weight of 531.05 g/mol. Its IUPAC name is 2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
• PubChem CID: 70141843
• Molecular Formula: C31H31ClN2O4
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
• SMILES: CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(-c2ccccc2C(=O)O)cc1C#N.Cl
• InChI: InChI=1S/C31H30N2O4.ClH/c1-31(2,17-21-11-12-22-7-3-4-8-23(22)15-21)33-19-26(34)20-37-29-14-13-24(16-25(29)18-32)27-9-5-6-10-28(27)30(35)36;/h3-16,26,33-34H,17,19-20H2,1-2H3,(H,35,36);1H/t26-;/m1./s1
• InChIKey: KFJPKFFLIVPPAJ-UFTMZEDQSA-N
• XLogP: 5.85
• TPSA: 102.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride (CID 70141843) is 2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride.

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

The canonical SMILES for 2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride is CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(-c2ccccc2C(=O)O)cc1C#N.Cl.

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

The InChIKey is KFJPKFFLIVPPAJ-UFTMZEDQSA-N. The full InChI is InChI=1S/C31H30N2O4.ClH/c1-31(2,17-21-11-12-22-7-3-4-8-23(22)15-21)33-19-26(34)20-37-29-14-13-24(16-25(29)18-32)27-9-5-6-10-28(27)30(35)36;/h3-16,26,33-34H,17,19-20H2,1-2H3,(H,35,36);1H/t26-;/m1./s1.

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

2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride has a molecular weight of 531.05 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 70141843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).