(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate

C12H16BrO5P — CID 88780381

IUPAC(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate
SMILESCOP(=O)(OC)OC(Br)C(=O)CCc1ccccc1
InChIInChI=1S/C12H16BrO5P/c1-16-19(15,17-2)18-12(13)11(14)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyOTRBZIMLXIPLIE-UHFFFAOYSA-N
MW351.13 g/mol
LogP3.33
Rot. Bonds8

About (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate

(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate (PubChem CID 88780381) has the molecular formula C12H16BrO5P and a molecular weight of 351.13 g/mol. Its IUPAC name is (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate.

Molecular Properties

Compound Name(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate
PubChem CID88780381
Molecular FormulaC12H16BrO5P
Molecular Weight351.13 g/mol
Exact Mass349.99
IUPAC Name(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate
SMILESCOP(=O)(OC)OC(Br)C(=O)CCc1ccccc1
InChIInChI=1S/C12H16BrO5P/c1-16-19(15,17-2)18-12(13)11(14)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyOTRBZIMLXIPLIE-UHFFFAOYSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-phenylpentan-3-one
CID 121216753
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
4-ethyl-1-phenylhexan-3-one
CID 71072308
4-methoxy-1-phenylheptan-3-one
CID 116708295
4-hydroxy-1-phenylhexan-3-one
CID 103453087
[(1S)-1-dimethoxyphosphoryl-3-phenylpropyl] 3-phenylpropanoate
CID 102230089
(1R)-1-hydroxy-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 135044338
methyl 2-acetamido-3-oxo-5-phenylpentanoate
CID 19019941
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate
CID 139842659
2-hydroxy-1,5-diphenylpentan-3-one
CID 14469744

Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate?
The IUPAC name of (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate (CID 88780381) is (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate.
What is the SMILES notation for (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate?
The canonical SMILES for (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate is COP(=O)(OC)OC(Br)C(=O)CCc1ccccc1.
What is the InChIKey of (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate?
The InChIKey is OTRBZIMLXIPLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrO5P/c1-16-19(15,17-2)18-12(13)11(14)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3.
What are the key properties of (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate?
(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate has a molecular weight of 351.13 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate is sourced from PubChem (CID 88780381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).