(1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one

C82H69FN6O12 — CID 158116882

About (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one

(1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one (PubChem CID 158116882) has the molecular formula C82H69FN6O12 and a molecular weight of 1349.48 g/mol. Its IUPAC name is (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one
• PubChem CID: 158116882
• Molecular Formula: C82H69FN6O12
• Molecular Weight: 1349.48 g/mol
• Exact Mass: 1348.50
• IUPAC Name: (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one
• SMILES: CC(=O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C)cc3)cc2)n1.CC(=O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C)cn3)cc2)n1.CC(=O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[C-]#[N+]c1ccc(Oc2ccc(-c3cccc([C@H](O)C(C)=O)n3)cc2)cc1
• InChI: InChI=1S/C21H16N2O3.C21H19NO3.C20H16FNO3.C20H18N2O3/c1-14(24)21(25)20-5-3-4-19(23-20)15-6-10-17(11-7-15)26-18-12-8-16(22-2)9-13-18;1-14-6-10-17(11-7-14)25-18-12-8-16(9-13-18)19-4-3-5-20(22-19)21(24)15(2)23;1-13(23)20(24)19-4-2-3-18(22-19)14-5-9-16(10-6-14)25-17-11-7-15(21)8-12-17;1-13-6-11-19(21-12-13)25-16-9-7-15(8-10-16)17-4-3-5-18(22-17)20(24)14(2)23/h3-13,21,25H,1H3;3-13,21,24H,1-2H3;2-12,20,24H,1H3;3-12,20,24H,1-2H3/t2*21-;2*20-/m1111/s1
• InChIKey: FRCSWFBBVIWTSI-SEKRUNPRSA-N
• XLogP: 17.35
• TPSA: 254.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.48
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one?

The IUPAC name of (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one (CID 158116882) is (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one.

What is the SMILES notation for (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one?

The canonical SMILES for (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one is CC(=O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C)cc3)cc2)n1.CC(=O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C)cn3)cc2)n1.CC(=O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[C-]#[N+]c1ccc(Oc2ccc(-c3cccc([C@H](O)C(C)=O)n3)cc2)cc1.

What is the InChIKey of (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one?

The InChIKey is FRCSWFBBVIWTSI-SEKRUNPRSA-N. The full InChI is InChI=1S/C21H16N2O3.C21H19NO3.C20H16FNO3.C20H18N2O3/c1-14(24)21(25)20-5-3-4-19(23-20)15-6-10-17(11-7-15)26-18-12-8-16(22-2)9-13-18;1-14-6-10-17(11-7-14)25-18-12-8-16(9-13-18)19-4-3-5-20(22-19)21(24)15(2)23;1-13(23)20(24)19-4-2-3-18(22-19)14-5-9-16(10-6-14)25-17-11-7-15(21)8-12-17;1-13-6-11-19(21-12-13)25-16-9-7-15(8-10-16)17-4-3-5-18(22-17)20(24)14(2)23/h3-13,21,25H,1H3;3-13,21,24H,1-2H3;2-12,20,24H,1H3;3-12,20,24H,1-2H3/t2*21-;2*20-/m1111/s1.

What are the key properties of (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one?

(1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one has a molecular weight of 1349.48 g/mol, XLogP of 17.35, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxypropan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-(4-methylphenoxy)phenyl]-2-pyridinyl]propan-2-one;(1S)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158116882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).