4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride

C27H32ClNO4 — CID 24894205

About 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride

4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride (PubChem CID 24894205) has the molecular formula C27H32ClNO4 and a molecular weight of 470.01 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
• PubChem CID: 24894205
• Molecular Formula: C27H32ClNO4
• Molecular Weight: 470.01 g/mol
• Exact Mass: 469.20
• IUPAC Name: 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
• SMILES: CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
• InChI: InChI=1S/C27H31NO4.ClH/c1-18(2)32-25-17-23(13-14-24(25)27(30)31)21-11-9-20(10-12-21)15-16-28-19(3)26(29)22-7-5-4-6-8-22;/h4-14,17-19,26,28-29H,15-16H2,1-3H3,(H,30,31);1H/t19-,26-;/m0./s1
• InChIKey: FRPABOPMXJEERT-GYUFFBBGSA-N
• XLogP: 5.51
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.01
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride?

The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride (CID 24894205) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride.

What is the SMILES notation for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride?

The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride is CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl.

What is the InChIKey of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride?

The InChIKey is FRPABOPMXJEERT-GYUFFBBGSA-N. The full InChI is InChI=1S/C27H31NO4.ClH/c1-18(2)32-25-17-23(13-14-24(25)27(30)31)21-11-9-20(10-12-21)15-16-28-19(3)26(29)22-7-5-4-6-8-22;/h4-14,17-19,26,28-29H,15-16H2,1-3H3,(H,30,31);1H/t19-,26-;/m0./s1.

What are the key properties of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride?

4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride has a molecular weight of 470.01 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride is sourced from PubChem (CID 24894205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).