[2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate

C39H34O8P2 — CID 54005902

IUPAC[2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate
SMILESCCC(c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C39H34O8P2/c1-2-35(36-27-15-17-29-38(36)46-48(40,42-31-19-7-3-8-20-31)43-32-21-9-4-10-22-32)37-28-16-18-30-39(37)47-49(41,44-33-23-11-5-12-24-33)45-34-25-13-6-14-26-34/h3-30,35H,2H2,1H3
InChIKeyKOWCEOFPKXXFPC-UHFFFAOYSA-N
MW692.64 g/mol
LogP11.52
Rot. Bonds15

About [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate

[2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate (PubChem CID 54005902) has the molecular formula C39H34O8P2 and a molecular weight of 692.64 g/mol. Its IUPAC name is [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate
PubChem CID54005902
Molecular FormulaC39H34O8P2
Molecular Weight692.64 g/mol
Exact Mass692.17
IUPAC Name[2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate
SMILESCCC(c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C39H34O8P2/c1-2-35(36-27-15-17-29-38(36)46-48(40,42-31-19-7-3-8-20-31)43-32-21-9-4-10-22-32)37-28-16-18-30-39(37)47-49(41,44-33-23-11-5-12-24-33)45-34-25-13-6-14-26-34/h3-30,35H,2H2,1H3
InChIKeyKOWCEOFPKXXFPC-UHFFFAOYSA-N
XLogP11.52
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.64
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropane;triphenyl phosphate
CID 91193965
bis(2-methylphenyl) phenyl phosphate
CID 14618640
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
bis(2-bromophenyl) phenyl phosphate
CID 154206613
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
tris(4-phenoxyphenyl) phosphate
CID 70576220
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
3-[2-[1-[2-(3-aminophenoxy)phenyl]propyl]phenoxy]aniline
CID 19042672
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
dibutyl (2-propan-2-ylphenyl) phosphate
CID 68581735

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate?
The IUPAC name of [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate (CID 54005902) is [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate.
What is the SMILES notation for [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate?
The canonical SMILES for [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate is CCC(c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate?
The InChIKey is KOWCEOFPKXXFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O8P2/c1-2-35(36-27-15-17-29-38(36)46-48(40,42-31-19-7-3-8-20-31)43-32-21-9-4-10-22-32)37-28-16-18-30-39(37)47-49(41,44-33-23-11-5-12-24-33)45-34-25-13-6-14-26-34/h3-30,35H,2H2,1H3.
What are the key properties of [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate?
[2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate has a molecular weight of 692.64 g/mol, XLogP of 11.52, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate is sourced from PubChem (CID 54005902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).