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

C27H31Cl2NO5 — CID 69102577

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

2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride (PubChem CID 69102577) has the molecular formula C27H31Cl2NO5 and a molecular weight of 520.45 g/mol. Its IUPAC name is 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
• PubChem CID: 69102577
• Molecular Formula: C27H31Cl2NO5
• Molecular Weight: 520.45 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
• SMILES: CCCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.Cl
• InChI: InChI=1S/C27H30ClNO5.ClH/c1-2-3-14-34-26-17-20(9-12-24(26)27(31)32)19-7-10-23(11-8-19)33-15-13-29-18-25(30)21-5-4-6-22(28)16-21;/h4-12,16-17,25,29-30H,2-3,13-15,18H2,1H3,(H,31,32);1H/t25-;/m0./s1
• InChIKey: NPAKUVKFEVTCKC-UQIIZPHYSA-N
• XLogP: 6.01
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	6.01
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 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride?

The IUPAC name of 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride (CID 69102577) is 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride.

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

The canonical SMILES for 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride is CCCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.Cl.

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

The InChIKey is NPAKUVKFEVTCKC-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H30ClNO5.ClH/c1-2-3-14-34-26-17-20(9-12-24(26)27(31)32)19-7-10-23(11-8-19)33-15-13-29-18-25(30)21-5-4-6-22(28)16-21;/h4-12,16-17,25,29-30H,2-3,13-15,18H2,1H3,(H,31,32);1H/t25-;/m0./s1.

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

2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride has a molecular weight of 520.45 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 69102577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).