[1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium

C33H30FNO5P+ — CID 67714580

About [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium

[1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium (PubChem CID 67714580) has the molecular formula C33H30FNO5P+ and a molecular weight of 570.58 g/mol. Its IUPAC name is [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium
• PubChem CID: 67714580
• Molecular Formula: C33H30FNO5P+
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.18
• IUPAC Name: [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium
• SMILES: CC(C)c1nc(C(c2ccccc2)c2ccccc2)cc(-c2ccc(F)cc2)c1C#CC(C(=O)O)(C(C)O)[P+](=O)O
• InChI: InChI=1S/C33H29FNO5P/c1-21(2)31-27(18-19-33(22(3)36,32(37)38)41(39)40)28(23-14-16-26(34)17-15-23)20-29(35-31)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,20-22,30,36H,1-3H3,(H-,37,38,39,40)/p+1
• InChIKey: BXQHCZLJWXYWHN-UHFFFAOYSA-O
• XLogP: 6.48
• TPSA: 107.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium?

The IUPAC name of [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium (CID 67714580) is [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium.

What is the SMILES notation for [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium?

The canonical SMILES for [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium is CC(C)c1nc(C(c2ccccc2)c2ccccc2)cc(-c2ccc(F)cc2)c1C#CC(C(=O)O)(C(C)O)[P+](=O)O.

What is the InChIKey of [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium?

The InChIKey is BXQHCZLJWXYWHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29FNO5P/c1-21(2)31-27(18-19-33(22(3)36,32(37)38)41(39)40)28(23-14-16-26(34)17-15-23)20-29(35-31)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,20-22,30,36H,1-3H3,(H-,37,38,39,40)/p+1.

What are the key properties of [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium?

[1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium has a molecular weight of 570.58 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67714580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).