4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride

C27H31Cl2NO4 — CID 69102769

About 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride

4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride (PubChem CID 69102769) has the molecular formula C27H31Cl2NO4 and a molecular weight of 504.45 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride
• PubChem CID: 69102769
• Molecular Formula: C27H31Cl2NO4
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.16
• IUPAC Name: 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride
• SMILES: CC(C)Cc1cc(-c2ccc(OCCNC[C@@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.Cl
• InChI: InChI=1S/C27H30ClNO4.ClH/c1-18(2)14-22-15-20(8-11-25(22)27(31)32)19-6-9-24(10-7-19)33-13-12-29-17-26(30)21-4-3-5-23(28)16-21;/h3-11,15-16,18,26,29-30H,12-14,17H2,1-2H3,(H,31,32);1H/t26-;/m1./s1
• InChIKey: FJTAGRLRABWGCD-UFTMZEDQSA-N
• XLogP: 6.03
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride?

The IUPAC name of 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride (CID 69102769) is 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride?

The canonical SMILES for 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride is CC(C)Cc1cc(-c2ccc(OCCNC[C@@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.Cl.

What is the InChIKey of 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride?

The InChIKey is FJTAGRLRABWGCD-UFTMZEDQSA-N. The full InChI is InChI=1S/C27H30ClNO4.ClH/c1-18(2)14-22-15-20(8-11-25(22)27(31)32)19-6-9-24(10-7-19)33-13-12-29-17-26(30)21-4-3-5-23(28)16-21;/h3-11,15-16,18,26,29-30H,12-14,17H2,1-2H3,(H,31,32);1H/t26-;/m1./s1.

What are the key properties of 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride?

4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride has a molecular weight of 504.45 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride is sourced from PubChem (CID 69102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).