[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate

C17H18ClO5P — CID 57380249

IUPAC[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate
SMILESCOP(=O)(C[C@@H](OC(=O)c1ccccc1)c1ccc(Cl)cc1)OC
InChIInChI=1S/C17H18ClO5P/c1-21-24(20,22-2)12-16(13-8-10-15(18)11-9-13)23-17(19)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/t16-/m1/s1
InChIKeyOOHVPQJXGLSYHW-MRXNPFEDSA-N
MW368.75 g/mol
LogP4.72
Rot. Bonds7

About [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate

[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate (PubChem CID 57380249) has the molecular formula C17H18ClO5P and a molecular weight of 368.75 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate
PubChem CID57380249
Molecular FormulaC17H18ClO5P
Molecular Weight368.75 g/mol
Exact Mass368.06
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate
SMILESCOP(=O)(C[C@@H](OC(=O)c1ccccc1)c1ccc(Cl)cc1)OC
InChIInChI=1S/C17H18ClO5P/c1-21-24(20,22-2)12-16(13-8-10-15(18)11-9-13)23-17(19)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/t16-/m1/s1
InChIKeyOOHVPQJXGLSYHW-MRXNPFEDSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium
CID 24833241
N-[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl]acetamide
CID 101478082
(2-methoxy-1-phenylethyl) 3-chlorobenzoate
CID 90150998
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
1-dimethoxyphosphorylpropyl benzoate
CID 134920574
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
1-phenylhexyl benzoate
CID 57263824
2-dimethoxyphosphorylethyl benzoate
CID 174516392
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate (CID 57380249) is [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate is COP(=O)(C[C@@H](OC(=O)c1ccccc1)c1ccc(Cl)cc1)OC.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate?
The InChIKey is OOHVPQJXGLSYHW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18ClO5P/c1-21-24(20,22-2)12-16(13-8-10-15(18)11-9-13)23-17(19)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/t16-/m1/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate?
[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate has a molecular weight of 368.75 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate is sourced from PubChem (CID 57380249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).