[3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

C28H32FNO5P+ — CID 67720418

About [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

[3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (PubChem CID 67720418) has the molecular formula C28H32FNO5P+ and a molecular weight of 512.54 g/mol. Its IUPAC name is [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.

Molecular Properties

• Compound Name: [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
• PubChem CID: 67720418
• Molecular Formula: C28H32FNO5P+
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.20
• IUPAC Name: [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
• SMILES: CCC(C(=O)O)([P+](=O)OC)C(C)(O)c1c(C(C)C)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1
• InChI: InChI=1S/C28H31FNO5P/c1-7-28(26(31)32,36(34)35-6)27(5,33)23-22(19-13-15-21(29)16-14-19)18(4)25(30-24(23)17(2)3)20-11-9-8-10-12-20/h8-17,33H,7H2,1-6H3/p+1
• InChIKey: WOMIEMQGXWCWFG-UHFFFAOYSA-O
• XLogP: 6.82
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

The IUPAC name of [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (CID 67720418) is [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.

What is the SMILES notation for [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

The canonical SMILES for [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is CCC(C(=O)O)([P+](=O)OC)C(C)(O)c1c(C(C)C)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1.

What is the InChIKey of [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

The InChIKey is WOMIEMQGXWCWFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31FNO5P/c1-7-28(26(31)32,36(34)35-6)27(5,33)23-22(19-13-15-21(29)16-14-19)18(4)25(30-24(23)17(2)3)20-11-9-8-10-12-20/h8-17,33H,7H2,1-6H3/p+1.

What are the key properties of [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?

[3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium has a molecular weight of 512.54 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67720418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).