[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene

C40H52O7P2 — CID 22392102

IUPAC[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
SMILESCC(C)(CCCOCCCC(C)(C)P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H52O7P2/c1-39(2,48(41,44-31-35-19-9-5-10-20-35)45-32-36-21-11-6-12-22-36)27-17-29-43-30-18-28-40(3,4)49(42,46-33-37-23-13-7-14-24-37)47-34-38-25-15-8-16-26-38/h5-16,19-26H,17-18,27-34H2,1-4H3
InChIKeyGFMRJYGHDRWYOW-UHFFFAOYSA-N
MW706.80 g/mol
LogP11.37
Rot. Bonds22

About [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene

[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene (PubChem CID 22392102) has the molecular formula C40H52O7P2 and a molecular weight of 706.80 g/mol. Its IUPAC name is [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene.

Molecular Properties

Compound Name[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
PubChem CID22392102
Molecular FormulaC40H52O7P2
Molecular Weight706.80 g/mol
Exact Mass706.32
IUPAC Name[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
SMILESCC(C)(CCCOCCCC(C)(C)P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H52O7P2/c1-39(2,48(41,44-31-35-19-9-5-10-20-35)45-32-36-21-11-6-12-22-36)27-17-29-43-30-18-28-40(3,4)49(42,46-33-37-23-13-7-14-24-37)47-34-38-25-15-8-16-26-38/h5-16,19-26H,17-18,27-34H2,1-4H3
InChIKeyGFMRJYGHDRWYOW-UHFFFAOYSA-N
XLogP11.37
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 22392105
[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 19751870
(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
CID 87872148
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
[phenylmethoxy(2,2,4,4-tetramethylpentan-3-yl)phosphoryl]oxymethylbenzene
CID 173485287
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
benzyl tert-butyl hydrogen phosphate
CID 140989025
1-bis(phenylmethoxy)phosphoryl-2,2-dimethylpropan-1-one
CID 23002023
bis(phenylmethoxy)phosphorylboranuide
CID 157313450
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
[fluoro(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 14175848
(3R)-1-(methoxymethoxy)-3-methyl-6-(phenylmethoxymethoxy)hexan-3-ol
CID 100990652

Frequently Asked Questions

What is the IUPAC name of [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The IUPAC name of [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene (CID 22392102) is [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene.
What is the SMILES notation for [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The canonical SMILES for [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene is CC(C)(CCCOCCCC(C)(C)P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The InChIKey is GFMRJYGHDRWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O7P2/c1-39(2,48(41,44-31-35-19-9-5-10-20-35)45-32-36-21-11-6-12-22-36)27-17-29-43-30-18-28-40(3,4)49(42,46-33-37-23-13-7-14-24-37)47-34-38-25-15-8-16-26-38/h5-16,19-26H,17-18,27-34H2,1-4H3.
What are the key properties of [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene has a molecular weight of 706.80 g/mol, XLogP of 11.37, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene is sourced from PubChem (CID 22392102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).