ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate

C22H27O6P — CID 177463001

IUPACethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate
SMILESCCOC(=O)C(CCC(=O)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H27O6P/c1-4-26-22(24)21(16-15-20(23)17(2)3)29(25,27-18-11-7-5-8-12-18)28-19-13-9-6-10-14-19/h5-14,17,21H,4,15-16H2,1-3H3
InChIKeyVVFHZXDIPLZSDY-UHFFFAOYSA-N
MW418.43 g/mol
LogP5.27
Rot. Bonds11

About ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate

ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate (PubChem CID 177463001) has the molecular formula C22H27O6P and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate
PubChem CID177463001
Molecular FormulaC22H27O6P
Molecular Weight418.43 g/mol
Exact Mass418.15
IUPAC Nameethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate
SMILESCCOC(=O)C(CCC(=O)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H27O6P/c1-4-26-22(24)21(16-15-20(23)17(2)3)29(25,27-18-11-7-5-8-12-18)28-19-13-9-6-10-14-19/h5-14,17,21H,4,15-16H2,1-3H3
InChIKeyVVFHZXDIPLZSDY-UHFFFAOYSA-N
XLogP5.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
CID 134943975
ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
CID 58929000
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
ethyl 2-diphenylphosphorylbutanoate
CID 3289808
ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 121310000
ethyl (2R)-2-[phenoxy(prop-2-enyl)phosphoryl]oxypropanoate
CID 91195065
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate
CID 59132351

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate?
The IUPAC name of ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate (CID 177463001) is ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate.
What is the SMILES notation for ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate?
The canonical SMILES for ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate is CCOC(=O)C(CCC(=O)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate?
The InChIKey is VVFHZXDIPLZSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O6P/c1-4-26-22(24)21(16-15-20(23)17(2)3)29(25,27-18-11-7-5-8-12-18)28-19-13-9-6-10-14-19/h5-14,17,21H,4,15-16H2,1-3H3.
What are the key properties of ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate?
ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate has a molecular weight of 418.43 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate is sourced from PubChem (CID 177463001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).