[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

C33H30FNO5P+ — CID 67735797

About [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (PubChem CID 67735797) has the molecular formula C33H30FNO5P+ and a molecular weight of 570.58 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
• PubChem CID: 67735797
• Molecular Formula: C33H30FNO5P+
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.18
• IUPAC Name: [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
• SMILES: CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)c1C#CCO[P+](=O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C33H29FNO5P/c1-22(2)32-28(14-9-19-40-41(39)21-27(36)20-29(37)38)30(24-15-17-26(34)18-16-24)31(23-10-5-3-6-11-23)33(35-32)25-12-7-4-8-13-25/h3-8,10-13,15-18,22,27,36H,19-21H2,1-2H3/p+1/t27-/m0/s1
• InChIKey: FJKSTQMXQQGQNM-MHZLTWQESA-O
• XLogP: 7.29
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?

The IUPAC name of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (CID 67735797) is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.

What is the SMILES notation for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?

The canonical SMILES for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)c1C#CCO[P+](=O)C[C@@H](O)CC(=O)O.

What is the InChIKey of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?

The InChIKey is FJKSTQMXQQGQNM-MHZLTWQESA-O. The full InChI is InChI=1S/C33H29FNO5P/c1-22(2)32-28(14-9-19-40-41(39)21-27(36)20-29(37)38)30(24-15-17-26(34)18-16-24)31(23-10-5-3-6-11-23)33(35-32)25-12-7-4-8-13-25/h3-8,10-13,15-18,22,27,36H,19-21H2,1-2H3/p+1/t27-/m0/s1.

What are the key properties of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?

[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 570.58 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 67735797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).