[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite

C32H58Br2O8P2 — CID 59769793

IUPAC[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite
SMILESCCOP(OCC)OCc1cc(OCCCCCCCCBr)c(CP(=O)(OCC)OCC)cc1OCCCCCCCCBr
InChIInChI=1S/C32H58Br2O8P2/c1-5-38-43(39-6-2)40-27-29-25-32(37-24-20-16-12-10-14-18-22-34)30(28-44(35,41-7-3)42-8-4)26-31(29)36-23-19-15-11-9-13-17-21-33/h25-26H,5-24,27-28H2,1-4H3
InChIKeyPTCORFTZTYVEEX-UHFFFAOYSA-N
MW792.56 g/mol
LogP11.50
Rot. Bonds31

About [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite

[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite (PubChem CID 59769793) has the molecular formula C32H58Br2O8P2 and a molecular weight of 792.56 g/mol. Its IUPAC name is [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite.

Molecular Properties

Compound Name[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite
PubChem CID59769793
Molecular FormulaC32H58Br2O8P2
Molecular Weight792.56 g/mol
Exact Mass790.20
IUPAC Name[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite
SMILESCCOP(OCC)OCc1cc(OCCCCCCCCBr)c(CP(=O)(OCC)OCC)cc1OCCCCCCCCBr
InChIInChI=1S/C32H58Br2O8P2/c1-5-38-43(39-6-2)40-27-29-25-32(37-24-20-16-12-10-14-18-22-34)30(28-44(35,41-7-3)42-8-4)26-31(29)36-23-19-15-11-9-13-17-21-33/h25-26H,5-24,27-28H2,1-4H3
InChIKeyPTCORFTZTYVEEX-UHFFFAOYSA-N
XLogP11.50
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.56
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
CID 15045720
1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene
CID 101207069
3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite
CID 159106172
1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437
4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
CID 135072070
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
CID 101044161
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
[7-(diethoxyphosphorylmethyl)-9-methyl-9-propylfluoren-2-yl]methyl diethyl phosphite
CID 58596354
1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene
CID 58749963
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]aniline;1,4-bis(bromomethyl)-2,5-dimethoxybenzene;1,4-bis(diethoxyphosphorylmethyl)-2,5-dimethoxybenzene;1,4-dimethoxybenzene;1,4-dimethoxy-2,5-bis[(E)-2-(4-nitrophenyl)ethenyl]benzene;triethyl phosphite
CID 158952215

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite?
The IUPAC name of [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite (CID 59769793) is [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite.
What is the SMILES notation for [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite?
The canonical SMILES for [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite is CCOP(OCC)OCc1cc(OCCCCCCCCBr)c(CP(=O)(OCC)OCC)cc1OCCCCCCCCBr.
What is the InChIKey of [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite?
The InChIKey is PTCORFTZTYVEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58Br2O8P2/c1-5-38-43(39-6-2)40-27-29-25-32(37-24-20-16-12-10-14-18-22-34)30(28-44(35,41-7-3)42-8-4)26-31(29)36-23-19-15-11-9-13-17-21-33/h25-26H,5-24,27-28H2,1-4H3.
What are the key properties of [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite?
[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite has a molecular weight of 792.56 g/mol, XLogP of 11.50, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite is sourced from PubChem (CID 59769793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).