[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

C28H32FNO5P+ — CID 67721150

About [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (PubChem CID 67721150) has the molecular formula C28H32FNO5P+ and a molecular weight of 512.54 g/mol. Its IUPAC name is [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.

Molecular Properties

• Compound Name: [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
• PubChem CID: 67721150
• Molecular Formula: C28H32FNO5P+
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.20
• IUPAC Name: [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
• SMILES: CCC(C(=O)Oc1c(-c2ccc(F)cc2C)cc(-c2ccccc2)nc1C(C)C)(C(C)O)[P+](=O)OC
• InChI: InChI=1S/C28H32FNO5P/c1-7-28(19(5)31,36(33)34-6)27(32)35-26-23(22-14-13-21(29)15-18(22)4)16-24(30-25(26)17(2)3)20-11-9-8-10-12-20/h8-17,19,31H,7H2,1-6H3/q+1
• InChIKey: OZZMNFUFFMKESW-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

The IUPAC name of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (CID 67721150) is [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.

What is the SMILES notation for [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

The canonical SMILES for [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is CCC(C(=O)Oc1c(-c2ccc(F)cc2C)cc(-c2ccccc2)nc1C(C)C)(C(C)O)[P+](=O)OC.

What is the InChIKey of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

The InChIKey is OZZMNFUFFMKESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO5P/c1-7-28(19(5)31,36(33)34-6)27(32)35-26-23(22-14-13-21(29)15-18(22)4)16-24(30-25(26)17(2)3)20-11-9-8-10-12-20/h8-17,19,31H,7H2,1-6H3/q+1.

What are the key properties of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium has a molecular weight of 512.54 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67721150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).