1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one

C₃₀H₂₇O₂P — CID 15666668

About 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one

1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one (PubChem CID 15666668) has the molecular formula C₃₀H₂₇O₂P and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one.

Molecular Properties

• Compound Name: 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one
• PubChem CID: 15666668
• Molecular Formula: C₃₀H₂₇O₂P
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.17
• IUPAC Name: 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one
• SMILES: C=CCc1cccc(C(=O)C(C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1O
• InChI: InChI=1S/C30H27O2P/c1-3-14-24-15-13-22-28(30(24)32)29(31)23(2)33(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h3-13,15-22,32H,1,14H2,2H3
• InChIKey: WTGOVKZVZBWZND-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one?

The IUPAC name of 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one (CID 15666668) is 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one.

What is the SMILES notation for 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one?

The canonical SMILES for 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one is C=CCc1cccc(C(=O)C(C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1O.

What is the InChIKey of 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one?

The InChIKey is WTGOVKZVZBWZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27O2P/c1-3-14-24-15-13-22-28(30(24)32)29(31)23(2)33(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h3-13,15-22,32H,1,14H2,2H3.

What are the key properties of 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one?

1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one has a molecular weight of 450.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one is sourced from PubChem (CID 15666668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15666668 — identifiers, structure, computed properties (public domain)

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