2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid

C25H27Cl2N3O5 — CID 88514706

About 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid

2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid (PubChem CID 88514706) has the molecular formula C25H27Cl2N3O5 and a molecular weight of 520.41 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid
• PubChem CID: 88514706
• Molecular Formula: C25H27Cl2N3O5
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid
• SMILES: C[C@H](Cc1ccc(OCC(=O)O)cc1)N(CC(O)c1cccc(Cl)n1)CC(O)c1cccc(Cl)n1
• InChI: InChI=1S/C25H27Cl2N3O5/c1-16(12-17-8-10-18(11-9-17)35-15-25(33)34)30(13-21(31)19-4-2-6-23(26)28-19)14-22(32)20-5-3-7-24(27)29-20/h2-11,16,21-22,31-32H,12-15H2,1H3,(H,33,34)/t16-,21?,22?/m1/s1
• InChIKey: ILRKGPZUIBGXMH-NYYVNYEXSA-N
• XLogP: 3.95
• TPSA: 116.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid (CID 88514706) is 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid is C[C@H](Cc1ccc(OCC(=O)O)cc1)N(CC(O)c1cccc(Cl)n1)CC(O)c1cccc(Cl)n1.

What is the InChIKey of 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid?

The InChIKey is ILRKGPZUIBGXMH-NYYVNYEXSA-N. The full InChI is InChI=1S/C25H27Cl2N3O5/c1-16(12-17-8-10-18(11-9-17)35-15-25(33)34)30(13-21(31)19-4-2-6-23(26)28-19)14-22(32)20-5-3-7-24(27)29-20/h2-11,16,21-22,31-32H,12-15H2,1H3,(H,33,34)/t16-,21?,22?/m1/s1.

What are the key properties of 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid?

2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid has a molecular weight of 520.41 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 88514706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).