ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate

C22H34O6P2 — CID 155575645

IUPACethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate
SMILESCCCc1cc(OP(C)OCC)c(-c2cccc(C)c2)c(OP(C)(=O)OCC)c1.O
InChIInChI=1S/C22H32O5P2.H2O/c1-7-11-18-15-20(26-28(5)24-8-2)22(19-13-10-12-17(4)14-19)21(16-18)27-29(6,23)25-9-3;/h10,12-16H,7-9,11H2,1-6H3;1H2
InChIKeyBKSJSXXDLUFJQW-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.39
Rot. Bonds11

About ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate

ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate (PubChem CID 155575645) has the molecular formula C22H34O6P2 and a molecular weight of 456.46 g/mol. Its IUPAC name is ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate.

Molecular Properties

Compound Nameethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate
PubChem CID155575645
Molecular FormulaC22H34O6P2
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Nameethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate
SMILESCCCc1cc(OP(C)OCC)c(-c2cccc(C)c2)c(OP(C)(=O)OCC)c1.O
InChIInChI=1S/C22H32O5P2.H2O/c1-7-11-18-15-20(26-28(5)24-8-2)22(19-13-10-12-17(4)14-19)21(16-18)27-29(6,23)25-9-3;/h10,12-16H,7-9,11H2,1-6H3;1H2
InChIKeyBKSJSXXDLUFJQW-UHFFFAOYSA-N
XLogP6.39
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate?
The IUPAC name of ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate (CID 155575645) is ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate.
What is the SMILES notation for ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate?
The canonical SMILES for ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate is CCCc1cc(OP(C)OCC)c(-c2cccc(C)c2)c(OP(C)(=O)OCC)c1.O.
What is the InChIKey of ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate?
The InChIKey is BKSJSXXDLUFJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5P2.H2O/c1-7-11-18-15-20(26-28(5)24-8-2)22(19-13-10-12-17(4)14-19)21(16-18)27-29(6,23)25-9-3;/h10,12-16H,7-9,11H2,1-6H3;1H2.
What are the key properties of ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate?
ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate has a molecular weight of 456.46 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate is sourced from PubChem (CID 155575645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).