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

C27H32ClNO5 — CID 69104166

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

4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride (PubChem CID 69104166) has the molecular formula C27H32ClNO5 and a molecular weight of 486.01 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
• PubChem CID: 69104166
• Molecular Formula: C27H32ClNO5
• Molecular Weight: 486.01 g/mol
• Exact Mass: 485.20
• IUPAC Name: 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
• SMILES: CC(C)Oc1cc(-c2ccc(OCCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
• InChI: InChI=1S/C27H31NO5.ClH/c1-18(2)33-25-17-22(11-14-24(25)27(30)31)20-9-12-23(13-10-20)32-16-15-28-19(3)26(29)21-7-5-4-6-8-21;/h4-14,17-19,26,28-29H,15-16H2,1-3H3,(H,30,31);1H/t19-,26-;/m0./s1
• InChIKey: PVRUOBPVTKEMHG-GYUFFBBGSA-N
• XLogP: 5.35
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.01
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride (CID 69104166) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]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]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride?

The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride is CC(C)Oc1cc(-c2ccc(OCCN[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]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride?

The InChIKey is PVRUOBPVTKEMHG-GYUFFBBGSA-N. The full InChI is InChI=1S/C27H31NO5.ClH/c1-18(2)33-25-17-22(11-14-24(25)27(30)31)20-9-12-23(13-10-20)32-16-15-28-19(3)26(29)21-7-5-4-6-8-21;/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]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride?

4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride has a molecular weight of 486.01 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride is sourced from PubChem (CID 69104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).