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

C30H27O2P — CID 15666668

IUPAC1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one
SMILESC=CCc1cccc(C(=O)C(C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1O
InChIInChI=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
InChIKeyWTGOVKZVZBWZND-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.49
Rot. Bonds7

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 Name1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one
PubChem CID15666668
Molecular FormulaC30H27O2P
Molecular Weight450.52 g/mol
Exact Mass450.17
IUPAC Name1-(2-hydroxy-3-prop-2-enylphenyl)-2-(triphenyl-λ5-phosphanylidene)propan-1-one
SMILESC=CCc1cccc(C(=O)C(C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1O
InChIInChI=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
InChIKeyWTGOVKZVZBWZND-UHFFFAOYSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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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).