[2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate

C31H33O6P — CID 22754699

IUPAC[2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate
SMILESCCCC(C)(c1ccccc1)c1cc(OC)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C31H33O6P/c1-5-21-31(2,24-15-9-6-10-16-24)25-22-28(33-3)30(29(23-25)34-4)37-38(32,35-26-17-11-7-12-18-26)36-27-19-13-8-14-20-27/h6-20,22-23H,5,21H2,1-4H3
InChIKeyJKXRQRILTBLCFQ-UHFFFAOYSA-N
MW532.57 g/mol
LogP8.45
Rot. Bonds12

About [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate

[2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate (PubChem CID 22754699) has the molecular formula C31H33O6P and a molecular weight of 532.57 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate
PubChem CID22754699
Molecular FormulaC31H33O6P
Molecular Weight532.57 g/mol
Exact Mass532.20
IUPAC Name[2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate
SMILESCCCC(C)(c1ccccc1)c1cc(OC)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C31H33O6P/c1-5-21-31(2,24-15-9-6-10-16-24)25-22-28(33-3)30(29(23-25)34-4)37-38(32,35-26-17-11-7-12-18-26)36-27-19-13-8-14-20-27/h6-20,22-23H,5,21H2,1-4H3
InChIKeyJKXRQRILTBLCFQ-UHFFFAOYSA-N
XLogP8.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 58.45
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

[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate
CID 89473192
tris[4-(1,2-diphenylpropan-2-yl)phenyl] phosphate
CID 139911356
[2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate
CID 22754696
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
bis(2-methylbutan-2-yl) phenyl phosphate
CID 174786523
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
2-methylpropane;triphenyl phosphate
CID 91193965
tris[4-(1,1-dihydroxybutyl)phenyl] phosphate
CID 141394170
heptyl pentyl phenyl phosphate
CID 21454681

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate?
The IUPAC name of [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate (CID 22754699) is [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate.
What is the SMILES notation for [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate?
The canonical SMILES for [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate is CCCC(C)(c1ccccc1)c1cc(OC)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(OC)c1.
What is the InChIKey of [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate?
The InChIKey is JKXRQRILTBLCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33O6P/c1-5-21-31(2,24-15-9-6-10-16-24)25-22-28(33-3)30(29(23-25)34-4)37-38(32,35-26-17-11-7-12-18-26)36-27-19-13-8-14-20-27/h6-20,22-23H,5,21H2,1-4H3.
What are the key properties of [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate?
[2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate has a molecular weight of 532.57 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(2-phenylpentan-2-yl)phenyl] diphenyl phosphate is sourced from PubChem (CID 22754699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).