benzyl diphenoxyphosphorylmethyl carbonate

C21H19O6P — CID 162418615

IUPACbenzyl diphenoxyphosphorylmethyl carbonate
SMILESO=C(OCc1ccccc1)OCP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H19O6P/c22-21(24-16-18-10-4-1-5-11-18)25-17-28(23,26-19-12-6-2-7-13-19)27-20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyCWVJXYBMLHGHJJ-UHFFFAOYSA-N
MW398.35 g/mol
LogP5.65
Rot. Bonds8

About benzyl diphenoxyphosphorylmethyl carbonate

benzyl diphenoxyphosphorylmethyl carbonate (PubChem CID 162418615) has the molecular formula C21H19O6P and a molecular weight of 398.35 g/mol. Its IUPAC name is benzyl diphenoxyphosphorylmethyl carbonate.

Molecular Properties

Compound Namebenzyl diphenoxyphosphorylmethyl carbonate
PubChem CID162418615
Molecular FormulaC21H19O6P
Molecular Weight398.35 g/mol
Exact Mass398.09
IUPAC Namebenzyl diphenoxyphosphorylmethyl carbonate
SMILESO=C(OCc1ccccc1)OCP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H19O6P/c22-21(24-16-18-10-4-1-5-11-18)25-17-28(23,26-19-12-6-2-7-13-19)27-20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyCWVJXYBMLHGHJJ-UHFFFAOYSA-N
XLogP5.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 55.65
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

benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl 2-hydroxyethyl carbonate
CID 139815197
benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate
CID 172972897
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 143327358
phenylmethoxycarbonyl acetate
CID 88811715
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928

Frequently Asked Questions

What is the IUPAC name of benzyl diphenoxyphosphorylmethyl carbonate?
The IUPAC name of benzyl diphenoxyphosphorylmethyl carbonate (CID 162418615) is benzyl diphenoxyphosphorylmethyl carbonate.
What is the SMILES notation for benzyl diphenoxyphosphorylmethyl carbonate?
The canonical SMILES for benzyl diphenoxyphosphorylmethyl carbonate is O=C(OCc1ccccc1)OCP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of benzyl diphenoxyphosphorylmethyl carbonate?
The InChIKey is CWVJXYBMLHGHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O6P/c22-21(24-16-18-10-4-1-5-11-18)25-17-28(23,26-19-12-6-2-7-13-19)27-20-14-8-3-9-15-20/h1-15H,16-17H2.
What are the key properties of benzyl diphenoxyphosphorylmethyl carbonate?
benzyl diphenoxyphosphorylmethyl carbonate has a molecular weight of 398.35 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl diphenoxyphosphorylmethyl carbonate is sourced from PubChem (CID 162418615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).