2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one

C26H27O3P — CID 13203116

IUPAC2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one
SMILESCC(C)=CCOc1ccc(C(=O)C(C)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27O3P/c1-20(2)18-19-29-23-16-14-22(15-17-23)26(27)21(3)30(28,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,21H,19H2,1-3H3
InChIKeyZCAZMCMLUMRITJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.62
Rot. Bonds8

About 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one

2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one (PubChem CID 13203116) has the molecular formula C26H27O3P and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one
PubChem CID13203116
Molecular FormulaC26H27O3P
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one
SMILESCC(C)=CCOc1ccc(C(=O)C(C)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27O3P/c1-20(2)18-19-29-23-16-14-22(15-17-23)26(27)21(3)30(28,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,21H,19H2,1-3H3
InChIKeyZCAZMCMLUMRITJ-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-one
CID 13203114
(1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol
CID 13203120
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-diphenylphosphorylpentan-2-one
CID 13202508
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
CID 119238437
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
4-diphenylphosphorylpent-1-en-3-one
CID 162717312
1-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
CID 115495898
methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate
CID 132504518

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one?
The IUPAC name of 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one (CID 13203116) is 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one?
The canonical SMILES for 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one is CC(C)=CCOc1ccc(C(=O)C(C)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one?
The InChIKey is ZCAZMCMLUMRITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O3P/c1-20(2)18-19-29-23-16-14-22(15-17-23)26(27)21(3)30(28,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,21H,19H2,1-3H3.
What are the key properties of 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one?
2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one has a molecular weight of 418.47 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one is sourced from PubChem (CID 13203116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).