4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

C22H21Cl2FN2O3 — CID 10026810

About 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (PubChem CID 10026810) has the molecular formula C22H21Cl2FN2O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
• PubChem CID: 10026810
• Molecular Formula: C22H21Cl2FN2O3
• Molecular Weight: 451.33 g/mol
• Exact Mass: 450.09
• IUPAC Name: 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
• SMILES: CC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(O)c3ccccc3)c2Cl)ccc1O
• InChI: InChI=1S/C22H21Cl2FN2O3/c1-12(2)15-10-14(8-9-16(15)28)30-20-18(23)21(25)27-22(19(20)24)26-11-17(29)13-6-4-3-5-7-13/h3-10,12,17,28-29H,11H2,1-2H3,(H,26,27)
• InChIKey: IXOSLPYKMNGYKO-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 74.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.33
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

The IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (CID 10026810) is 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.

What is the SMILES notation for 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

The canonical SMILES for 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(O)c3ccccc3)c2Cl)ccc1O.

What is the InChIKey of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

The InChIKey is IXOSLPYKMNGYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c1-12(2)15-10-14(8-9-16(15)28)30-20-18(23)21(25)27-22(19(20)24)26-11-17(29)13-6-4-3-5-7-13/h3-10,12,17,28-29H,11H2,1-2H3,(H,26,27).

What are the key properties of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol has a molecular weight of 451.33 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 10026810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).