benzyl bis(2-phenoxyethyl) phosphate

C23H25O6P — CID 159104458

IUPACbenzyl bis(2-phenoxyethyl) phosphate
SMILESO=P(OCCOc1ccccc1)(OCCOc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H25O6P/c24-30(29-20-21-10-4-1-5-11-21,27-18-16-25-22-12-6-2-7-13-22)28-19-17-26-23-14-8-3-9-15-23/h1-15H,16-20H2
InChIKeyKDRVYBABPJEQBY-UHFFFAOYSA-N
MW428.42 g/mol
LogP5.50
Rot. Bonds13

About benzyl bis(2-phenoxyethyl) phosphate

benzyl bis(2-phenoxyethyl) phosphate (PubChem CID 159104458) has the molecular formula C23H25O6P and a molecular weight of 428.42 g/mol. Its IUPAC name is benzyl bis(2-phenoxyethyl) phosphate.

Molecular Properties

Compound Namebenzyl bis(2-phenoxyethyl) phosphate
PubChem CID159104458
Molecular FormulaC23H25O6P
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Namebenzyl bis(2-phenoxyethyl) phosphate
SMILESO=P(OCCOc1ccccc1)(OCCOc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H25O6P/c24-30(29-20-21-10-4-1-5-11-21,27-18-16-25-22-12-6-2-7-13-22)28-19-17-26-23-14-8-3-9-15-23/h1-15H,16-20H2
InChIKeyKDRVYBABPJEQBY-UHFFFAOYSA-N
XLogP5.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl bis(2-phenoxyethyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 3-hydroxypropyl phosphate
CID 86064803
bis(2,3-dibromopropyl) 2-phenoxyethyl phosphate
CID 154107096
bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate
CID 101181146
dibenzyl chloromethyl phosphate;ethane
CID 144742868
dibenzyl benzylperoxymethyl phosphate
CID 138564478
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
CID 159834846
benzyl phenyl phosphono phosphate
CID 150753839
1,4-bis(2-phenoxyethoxymethyl)benzene
CID 19801574
dibenzyl 2-(4-nitrophenyl)ethyl phosphate
CID 141046350
dibenzyl 2-(but-3-enylamino)ethyl phosphate
CID 142745634
benzyl bis(ethenyl) phosphate
CID 141056267

Frequently Asked Questions

What is the IUPAC name of benzyl bis(2-phenoxyethyl) phosphate?
The IUPAC name of benzyl bis(2-phenoxyethyl) phosphate (CID 159104458) is benzyl bis(2-phenoxyethyl) phosphate.
What is the SMILES notation for benzyl bis(2-phenoxyethyl) phosphate?
The canonical SMILES for benzyl bis(2-phenoxyethyl) phosphate is O=P(OCCOc1ccccc1)(OCCOc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl bis(2-phenoxyethyl) phosphate?
The InChIKey is KDRVYBABPJEQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O6P/c24-30(29-20-21-10-4-1-5-11-21,27-18-16-25-22-12-6-2-7-13-22)28-19-17-26-23-14-8-3-9-15-23/h1-15H,16-20H2.
What are the key properties of benzyl bis(2-phenoxyethyl) phosphate?
benzyl bis(2-phenoxyethyl) phosphate has a molecular weight of 428.42 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl bis(2-phenoxyethyl) phosphate is sourced from PubChem (CID 159104458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).