2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride

C26H30ClNO4 — CID 69102561

About 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride

2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride (PubChem CID 69102561) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride
• PubChem CID: 69102561
• Molecular Formula: C26H30ClNO4
• Molecular Weight: 455.98 g/mol
• Exact Mass: 455.19
• IUPAC Name: 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride
• SMILES: CCOc1c(C(=O)O)ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)c1C.Cl
• InChI: InChI=1S/C26H29NO4.ClH/c1-3-31-25-18(2)22(13-14-23(25)26(29)30)20-11-9-19(10-12-20)15-16-27-17-24(28)21-7-5-4-6-8-21;/h4-14,24,27-28H,3,15-17H2,1-2H3,(H,29,30);1H/t24-;/m0./s1
• InChIKey: JHOANROYSIHUBN-JIDHJSLPSA-N
• XLogP: 5.05
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.98
LogP ≤ 5	5.05
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 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride?

The IUPAC name of 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride (CID 69102561) is 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride.

What is the SMILES notation for 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride?

The canonical SMILES for 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride is CCOc1c(C(=O)O)ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)c1C.Cl.

What is the InChIKey of 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride?

The InChIKey is JHOANROYSIHUBN-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H29NO4.ClH/c1-3-31-25-18(2)22(13-14-23(25)26(29)30)20-11-9-19(10-12-20)15-16-27-17-24(28)21-7-5-4-6-8-21;/h4-14,24,27-28H,3,15-17H2,1-2H3,(H,29,30);1H/t24-;/m0./s1.

What are the key properties of 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride?

2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride has a molecular weight of 455.98 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 69102561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).