benzyl 2-bis(phenylmethoxy)phosphorylacetate

C23H23O5P — CID 87986424

IUPACbenzyl 2-bis(phenylmethoxy)phosphorylacetate
SMILESO=C(CP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H23O5P/c24-23(26-16-20-10-4-1-5-11-20)19-29(25,27-17-21-12-6-2-7-13-21)28-18-22-14-8-3-9-15-22/h1-15H,16-19H2
InChIKeyYMLQFUBSUDYNLF-UHFFFAOYSA-N
MW410.41 g/mol
LogP5.36
Rot. Bonds10

About benzyl 2-bis(phenylmethoxy)phosphorylacetate

benzyl 2-bis(phenylmethoxy)phosphorylacetate (PubChem CID 87986424) has the molecular formula C23H23O5P and a molecular weight of 410.41 g/mol. Its IUPAC name is benzyl 2-bis(phenylmethoxy)phosphorylacetate.

Molecular Properties

Compound Namebenzyl 2-bis(phenylmethoxy)phosphorylacetate
PubChem CID87986424
Molecular FormulaC23H23O5P
Molecular Weight410.41 g/mol
Exact Mass410.13
IUPAC Namebenzyl 2-bis(phenylmethoxy)phosphorylacetate
SMILESO=C(CP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H23O5P/c24-23(26-16-20-10-4-1-5-11-20)19-29(25,27-17-21-12-6-2-7-13-21)28-18-22-14-8-3-9-15-22/h1-15H,16-19H2
InChIKeyYMLQFUBSUDYNLF-UHFFFAOYSA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.36
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

azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
CID 21123143
1-bis(phenylmethoxy)phosphorylpropan-2-one
CID 176899401
benzyl 2-dimethylphosphoryloxyacetate
CID 59427280
3-bis(phenylmethoxy)phosphorylpropanoic acid
CID 46223844
benzyl 2-aminoacetate
CID 122130027
(3-oxo-3-phenylmethoxypropoxy)phosphonamidic acid
CID 154500880
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-chloroacetate
CID 8786
trisodium;bis(phenylmethoxy)phosphorylmethyl-dioxido-oxo-λ5-phosphane
CID 162188865
[fluoro(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 14175848
dibenzyl 4-oxoheptanedioate
CID 14639376

Frequently Asked Questions

What is the IUPAC name of benzyl 2-bis(phenylmethoxy)phosphorylacetate?
The IUPAC name of benzyl 2-bis(phenylmethoxy)phosphorylacetate (CID 87986424) is benzyl 2-bis(phenylmethoxy)phosphorylacetate.
What is the SMILES notation for benzyl 2-bis(phenylmethoxy)phosphorylacetate?
The canonical SMILES for benzyl 2-bis(phenylmethoxy)phosphorylacetate is O=C(CP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-bis(phenylmethoxy)phosphorylacetate?
The InChIKey is YMLQFUBSUDYNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O5P/c24-23(26-16-20-10-4-1-5-11-20)19-29(25,27-17-21-12-6-2-7-13-21)28-18-22-14-8-3-9-15-22/h1-15H,16-19H2.
What are the key properties of benzyl 2-bis(phenylmethoxy)phosphorylacetate?
benzyl 2-bis(phenylmethoxy)phosphorylacetate has a molecular weight of 410.41 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bis(phenylmethoxy)phosphorylacetate is sourced from PubChem (CID 87986424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).