(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

C26H27FNO5P — CID 67735760

About (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 67735760) has the molecular formula C26H27FNO5P and a molecular weight of 483.48 g/mol. Its IUPAC name is (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
• PubChem CID: 67735760
• Molecular Formula: C26H27FNO5P
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.16
• IUPAC Name: (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
• SMILES: CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C=CP(=O)(O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C26H27FNO5P/c1-17(2)26-22(12-13-34(32,33)16-21(29)14-25(30)31)23(18-8-10-20(27)11-9-18)15-24(28-26)19-6-4-3-5-7-19/h3-13,15,17,21,29H,14,16H2,1-2H3,(H,30,31)(H,32,33)/t21-/m0/s1
• InChIKey: ACUNQVDPGFHVSD-NRFANRHFSA-N
• XLogP: 5.75
• TPSA: 107.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	5.75
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 (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (CID 67735760) is (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C=CP(=O)(O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?

The InChIKey is ACUNQVDPGFHVSD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27FNO5P/c1-17(2)26-22(12-13-34(32,33)16-21(29)14-25(30)31)23(18-8-10-20(27)11-9-18)15-24(28-26)19-6-4-3-5-7-19/h3-13,15,17,21,29H,14,16H2,1-2H3,(H,30,31)(H,32,33)/t21-/m0/s1.

What are the key properties of (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?

(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 483.48 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 67735760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).