4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid

C26H28ClNO5 — CID 69103207

About 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 69103207) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
• PubChem CID: 69103207
• Molecular Formula: C26H28ClNO5
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.17
• IUPAC Name: 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
• SMILES: CC(C)Oc1cc(-c2ccc(OCCNC[C@@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
• InChI: InChI=1S/C26H28ClNO5/c1-17(2)33-25-15-19(8-11-23(25)26(30)31)18-6-9-22(10-7-18)32-13-12-28-16-24(29)20-4-3-5-21(27)14-20/h3-11,14-15,17,24,28-29H,12-13,16H2,1-2H3,(H,30,31)/t24-/m1/s1
• InChIKey: DNHKRHGHMJZIBE-XMMPIXPASA-N
• XLogP: 5.19
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	5.19
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-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid?

The IUPAC name of 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid (CID 69103207) is 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid?

The canonical SMILES for 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(OCCNC[C@@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.

What is the InChIKey of 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid?

The InChIKey is DNHKRHGHMJZIBE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-17(2)33-25-15-19(8-11-23(25)26(30)31)18-6-9-22(10-7-18)32-13-12-28-16-24(29)20-4-3-5-21(27)14-20/h3-11,14-15,17,24,28-29H,12-13,16H2,1-2H3,(H,30,31)/t24-/m1/s1.

What are the key properties of 4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid?

4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 469.97 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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-propan-2-yloxybenzoic acid is sourced from PubChem (CID 69103207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).