ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate

C22H21O6P — CID 134943975

IUPACethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
SMILESCCOC(=O)[C@H](OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O6P/c1-2-25-22(23)21(18-12-6-3-7-13-18)28-29(24,26-19-14-8-4-9-15-19)27-20-16-10-5-11-17-20/h3-17,21H,2H2,1H3/t21-/m1/s1
InChIKeyPYSFDMWKQSVWAI-OAQYLSRUSA-N
MW412.38 g/mol
LogP5.57
Rot. Bonds9

About ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate

ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate (PubChem CID 134943975) has the molecular formula C22H21O6P and a molecular weight of 412.38 g/mol. Its IUPAC name is ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
PubChem CID134943975
Molecular FormulaC22H21O6P
Molecular Weight412.38 g/mol
Exact Mass412.11
IUPAC Nameethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
SMILESCCOC(=O)[C@H](OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O6P/c1-2-25-22(23)21(18-12-6-3-7-13-18)28-29(24,26-19-14-8-4-9-15-19)27-20-16-10-5-11-17-20/h3-17,21H,2H2,1H3/t21-/m1/s1
InChIKeyPYSFDMWKQSVWAI-OAQYLSRUSA-N
XLogP5.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.57
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 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl 2-iodooxy-2-phenylacetate
CID 70900074
ethyl 2-(4-methylsulfanylphenoxy)-2-phenylacetate
CID 106676827
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165
benzhydryl diphenyl phosphate
CID 13353620
ethyl 2-(2-chlorophenyl)-2-phenoxyacetate
CID 117065643
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
ethyl 2-(diethylcarbamoyloxy)-2-phenylacetate
CID 122517611
ethyl 2-(2,2-difluoroethoxy)-2-phenylacetate
CID 106676848

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate (CID 134943975) is ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate is CCOC(=O)[C@H](OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate?
The InChIKey is PYSFDMWKQSVWAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21O6P/c1-2-25-22(23)21(18-12-6-3-7-13-18)28-29(24,26-19-14-8-4-9-15-19)27-20-16-10-5-11-17-20/h3-17,21H,2H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate?
ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate has a molecular weight of 412.38 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate is sourced from PubChem (CID 134943975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).