diphenoxyphosphoryl formate;1,2,3-trimethylbenzene

C22H23O5P — CID 175280150

IUPACdiphenoxyphosphoryl formate;1,2,3-trimethylbenzene
SMILESCc1cccc(C)c1C.O=COP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H11O5P.C9H12/c14-11-16-19(15,17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13;1-7-5-4-6-8(2)9(7)3/h1-11H;4-6H,1-3H3
InChIKeyIZKUYSJEEIAFCW-UHFFFAOYSA-N
MW398.40 g/mol
LogP6.04
Rot. Bonds6

About diphenoxyphosphoryl formate;1,2,3-trimethylbenzene

diphenoxyphosphoryl formate;1,2,3-trimethylbenzene (PubChem CID 175280150) has the molecular formula C22H23O5P and a molecular weight of 398.40 g/mol. Its IUPAC name is diphenoxyphosphoryl formate;1,2,3-trimethylbenzene.

Molecular Properties

Compound Namediphenoxyphosphoryl formate;1,2,3-trimethylbenzene
PubChem CID175280150
Molecular FormulaC22H23O5P
Molecular Weight398.40 g/mol
Exact Mass398.13
IUPAC Namediphenoxyphosphoryl formate;1,2,3-trimethylbenzene
SMILESCc1cccc(C)c1C.O=COP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H11O5P.C9H12/c14-11-16-19(15,17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13;1-7-5-4-6-8(2)9(7)3/h1-11H;4-6H,1-3H3
InChIKeyIZKUYSJEEIAFCW-UHFFFAOYSA-N
XLogP6.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylphenyl) phenyl phosphate
CID 14618640
(2,3-dimethylphenyl) phenyl phosphate
CID 21201140
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
2-methylpropane;triphenyl phosphate
CID 91193965
bis(ethenyl) phenyl phosphate
CID 22119346
[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
bis(2,3-dimethylphenyl) (4-methylphenyl) phosphate
CID 66990758
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
benzene;1,2,3-trimethylbenzene
CID 159605245

Frequently Asked Questions

What is the IUPAC name of diphenoxyphosphoryl formate;1,2,3-trimethylbenzene?
The IUPAC name of diphenoxyphosphoryl formate;1,2,3-trimethylbenzene (CID 175280150) is diphenoxyphosphoryl formate;1,2,3-trimethylbenzene.
What is the SMILES notation for diphenoxyphosphoryl formate;1,2,3-trimethylbenzene?
The canonical SMILES for diphenoxyphosphoryl formate;1,2,3-trimethylbenzene is Cc1cccc(C)c1C.O=COP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenoxyphosphoryl formate;1,2,3-trimethylbenzene?
The InChIKey is IZKUYSJEEIAFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11O5P.C9H12/c14-11-16-19(15,17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13;1-7-5-4-6-8(2)9(7)3/h1-11H;4-6H,1-3H3.
What are the key properties of diphenoxyphosphoryl formate;1,2,3-trimethylbenzene?
diphenoxyphosphoryl formate;1,2,3-trimethylbenzene has a molecular weight of 398.40 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxyphosphoryl formate;1,2,3-trimethylbenzene is sourced from PubChem (CID 175280150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).