1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene

C25H30O5P2 — CID 71676293

IUPAC1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene
SMILESCCCCOP(=O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1OCOC
InChIInChI=1S/C25H30O5P2/c1-3-4-19-30-32(27,25-18-12-11-17-24(25)29-20-28-2)21-31(26,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18H,3-4,19-21H2,1-2H3
InChIKeyIMWWFXRQXIQVCA-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.36
Rot. Bonds12

About 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene

1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene (PubChem CID 71676293) has the molecular formula C25H30O5P2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene
PubChem CID71676293
Molecular FormulaC25H30O5P2
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene
SMILESCCCCOP(=O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1OCOC
InChIInChI=1S/C25H30O5P2/c1-3-4-19-30-32(27,25-18-12-11-17-24(25)29-20-28-2)21-31(26,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18H,3-4,19-21H2,1-2H3
InChIKeyIMWWFXRQXIQVCA-UHFFFAOYSA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-bis[2-(methoxymethoxy)phenyl]phosphoryl-2-(methoxymethoxy)benzene
CID 84820824
1-[butyl(phenyl)phosphoryl]-2-methoxybenzene
CID 14663612
[butoxy(fluoro)phosphoryl]benzene
CID 23235617
1-[butoxy(phenyl)phosphoryl]-2-fluorobenzene
CID 66796976
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
di(tridecoxy)phosphorylbenzene
CID 87531060
3-[2-[butoxy(hydroxy)phosphoryl]phenoxy]propane-1-sulfonic acid
CID 118860040
dibutoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 10968132
[2-methoxyethoxymethyl(phenyl)phosphoryl]benzene
CID 4116161
1-dibutylphosphoryl-2-methoxybenzene
CID 15651948
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370
[butoxy(phenoxymethyl)phosphoryl]methylbenzene
CID 140978848

Frequently Asked Questions

What is the IUPAC name of 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene?
The IUPAC name of 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene (CID 71676293) is 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene.
What is the SMILES notation for 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene?
The canonical SMILES for 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene is CCCCOP(=O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1OCOC.
What is the InChIKey of 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene?
The InChIKey is IMWWFXRQXIQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5P2/c1-3-4-19-30-32(27,25-18-12-11-17-24(25)29-20-28-2)21-31(26,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18H,3-4,19-21H2,1-2H3.
What are the key properties of 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene?
1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene has a molecular weight of 472.46 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(diphenylphosphorylmethyl)phosphoryl]-2-(methoxymethoxy)benzene is sourced from PubChem (CID 71676293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).