2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol

C24H26ClFN2O3 — CID 137290865

About 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol

2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol (PubChem CID 137290865) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol
• PubChem CID: 137290865
• Molecular Formula: C24H26ClFN2O3
• Molecular Weight: 444.93 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol
• SMILES: COc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCCCOC(C)C)n2)c(O)c1
• InChI: InChI=1S/C24H26ClFN2O3/c1-15(2)31-10-4-9-27-24-13-17(16-5-8-20(25)21(26)11-16)12-22(28-24)19-7-6-18(30-3)14-23(19)29/h5-8,11-15,29H,4,9-10H2,1-3H3,(H,27,28)
• InChIKey: DGHBYOFAEFROBZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 63.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.93
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol?

The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol (CID 137290865) is 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol.

What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol?

The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol is COc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCCCOC(C)C)n2)c(O)c1.

What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol?

The InChIKey is DGHBYOFAEFROBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-15(2)31-10-4-9-27-24-13-17(16-5-8-20(25)21(26)11-16)12-22(28-24)19-7-6-18(30-3)14-23(19)29/h5-8,11-15,29H,4,9-10H2,1-3H3,(H,27,28).

What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol?

2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol has a molecular weight of 444.93 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137290865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).