4-bis(phenylmethoxy)phosphoryloxybutyl acetate

C20H25O6P — CID 67987945

IUPAC4-bis(phenylmethoxy)phosphoryloxybutyl acetate
SMILESCC(=O)OCCCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H25O6P/c1-18(21)23-14-8-9-15-24-27(22,25-16-19-10-4-2-5-11-19)26-17-20-12-6-3-7-13-20/h2-7,10-13H,8-9,14-17H2,1H3
InChIKeyQJOWDIOLRQKURC-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.89
Rot. Bonds12

About 4-bis(phenylmethoxy)phosphoryloxybutyl acetate

4-bis(phenylmethoxy)phosphoryloxybutyl acetate (PubChem CID 67987945) has the molecular formula C20H25O6P and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-bis(phenylmethoxy)phosphoryloxybutyl acetate.

Molecular Properties

Compound Name4-bis(phenylmethoxy)phosphoryloxybutyl acetate
PubChem CID67987945
Molecular FormulaC20H25O6P
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name4-bis(phenylmethoxy)phosphoryloxybutyl acetate
SMILESCC(=O)OCCCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H25O6P/c1-18(21)23-14-8-9-15-24-27(22,25-16-19-10-4-2-5-11-19)26-17-20-12-6-3-7-13-20/h2-7,10-13H,8-9,14-17H2,1H3
InChIKeyQJOWDIOLRQKURC-UHFFFAOYSA-N
XLogP4.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.89
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 4-bis(phenylmethoxy)phosphoryloxybutyl acetate 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

4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate
CID 158828112
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
CID 159834846
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
benzyl acetate;butyl acetate
CID 158391193
benzyl hexadecyl methyl phosphate
CID 57042032
benzyl acetate
CID 8785
prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate
CID 156901166
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
benzyl bis(2-phenoxyethyl) phosphate
CID 159104458
benzyl acetate;molecular nitrogen
CID 174861862

Frequently Asked Questions

What is the IUPAC name of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate?
The IUPAC name of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate (CID 67987945) is 4-bis(phenylmethoxy)phosphoryloxybutyl acetate.
What is the SMILES notation for 4-bis(phenylmethoxy)phosphoryloxybutyl acetate?
The canonical SMILES for 4-bis(phenylmethoxy)phosphoryloxybutyl acetate is CC(=O)OCCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate?
The InChIKey is QJOWDIOLRQKURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O6P/c1-18(21)23-14-8-9-15-24-27(22,25-16-19-10-4-2-5-11-19)26-17-20-12-6-3-7-13-20/h2-7,10-13H,8-9,14-17H2,1H3.
What are the key properties of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate?
4-bis(phenylmethoxy)phosphoryloxybutyl acetate has a molecular weight of 392.39 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(phenylmethoxy)phosphoryloxybutyl acetate is sourced from PubChem (CID 67987945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).