[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium

C28H32FNO5P+ — CID 67714658

About [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium

[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium (PubChem CID 67714658) has the molecular formula C28H32FNO5P+ and a molecular weight of 512.54 g/mol. Its IUPAC name is [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
• PubChem CID: 67714658
• Molecular Formula: C28H32FNO5P+
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.20
• IUPAC Name: [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
• SMILES: CCc1ccc(C(O)(Cc2ccc(F)cc2)C(CCC(C)C)(C(=O)O)[P+](=O)O)nc1-c1ccccc1
• InChI: InChI=1S/C28H31FNO5P/c1-4-21-12-15-24(30-25(21)22-8-6-5-7-9-22)27(33,18-20-10-13-23(29)14-11-20)28(26(31)32,36(34)35)17-16-19(2)3/h5-15,19,33H,4,16-18H2,1-3H3,(H-,31,32,34,35)/p+1
• InChIKey: YJBWKTMAQHIIAG-UHFFFAOYSA-O
• XLogP: 5.87
• TPSA: 107.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium?

The IUPAC name of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium (CID 67714658) is [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium.

What is the SMILES notation for [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium?

The canonical SMILES for [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium is CCc1ccc(C(O)(Cc2ccc(F)cc2)C(CCC(C)C)(C(=O)O)[P+](=O)O)nc1-c1ccccc1.

What is the InChIKey of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium?

The InChIKey is YJBWKTMAQHIIAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31FNO5P/c1-4-21-12-15-24(30-25(21)22-8-6-5-7-9-22)27(33,18-20-10-13-23(29)14-11-20)28(26(31)32,36(34)35)17-16-19(2)3/h5-15,19,33H,4,16-18H2,1-3H3,(H-,31,32,34,35)/p+1.

What are the key properties of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium?

[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium has a molecular weight of 512.54 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67714658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).