1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane

C26H38O6P2 — CID 160703248

IUPAC1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane
SMILESCC.CC.CC.CP(=O)(Oc1ccccc1)Oc1cccc(OP(C)(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H20O6P2.3C2H6/c1-27(21,23-17-10-5-3-6-11-17)25-19-14-9-15-20(16-19)26-28(2,22)24-18-12-7-4-8-13-18;3*1-2/h3-16H,1-2H3;3*1-2H3
InChIKeyRQWVOBVUPIZPDS-UHFFFAOYSA-N
MW508.53 g/mol
LogP9.33
Rot. Bonds8

About 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane

1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane (PubChem CID 160703248) has the molecular formula C26H38O6P2 and a molecular weight of 508.53 g/mol. Its IUPAC name is 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane.

Molecular Properties

Compound Name1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane
PubChem CID160703248
Molecular FormulaC26H38O6P2
Molecular Weight508.53 g/mol
Exact Mass508.21
IUPAC Name1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane
SMILESCC.CC.CC.CP(=O)(Oc1ccccc1)Oc1cccc(OP(C)(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H20O6P2.3C2H6/c1-27(21,23-17-10-5-3-6-11-17)25-19-14-9-15-20(16-19)26-28(2,22)24-18-12-7-4-8-13-18;3*1-2/h3-16H,1-2H3;3*1-2H3
InChIKeyRQWVOBVUPIZPDS-UHFFFAOYSA-N
XLogP9.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 59.33
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

[methoxy(methyl)phosphoryl]oxybenzene
CID 564592
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
[amino(methyl)phosphoryl]oxybenzene
CID 11864135
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
cobalt(2+);methyl(phenoxy)phosphinate
CID 140813109
[methyl-[[methyl(phenoxy)phosphoryl]amino]phosphoryl]oxybenzene
CID 11865181
N-ethyl-N-[methyl(phenoxy)phosphoryl]oxyethanamine
CID 152707624
(3-diphenoxyphosphanyloxyphenyl) diphenyl phosphate
CID 166967695
sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone
CID 157398737
oxo-[3-[[3-[oxo(phenoxy)phosphaniumyl]oxyphenoxy]-phenoxyphosphoryl]oxyphenoxy]-phenoxyphosphanium
CID 20712633
dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
N-methyl-N-[methyl(phenoxy)phosphoryl]methanamine
CID 102289080

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane?
The IUPAC name of 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane (CID 160703248) is 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane.
What is the SMILES notation for 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane?
The canonical SMILES for 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane is CC.CC.CC.CP(=O)(Oc1ccccc1)Oc1cccc(OP(C)(=O)Oc2ccccc2)c1.
What is the InChIKey of 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane?
The InChIKey is RQWVOBVUPIZPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6P2.3C2H6/c1-27(21,23-17-10-5-3-6-11-17)25-19-14-9-15-20(16-19)26-28(2,22)24-18-12-7-4-8-13-18;3*1-2/h3-16H,1-2H3;3*1-2H3.
What are the key properties of 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane?
1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane has a molecular weight of 508.53 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane is sourced from PubChem (CID 160703248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).