4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate

C38H48O11P2 — CID 158828112

IUPAC4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate
SMILESCC(=O)OCCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.O=P(OCCCCO)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H25O6P.C18H23O5P/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;19-13-7-8-14-21-24(20,22-15-17-9-3-1-4-10-17)23-16-18-11-5-2-6-12-18/h2-7,10-13H,8-9,14-17H2,1H3;1-6,9-12,19H,7-8,13-16H2
InChIKeyIWRWLUMOCDYZLN-UHFFFAOYSA-N
MW742.74 g/mol
LogP9.21
Rot. Bonds23

About 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate

4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate (PubChem CID 158828112) has the molecular formula C38H48O11P2 and a molecular weight of 742.74 g/mol. Its IUPAC name is 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate.

Molecular Properties

Compound Name4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate
PubChem CID158828112
Molecular FormulaC38H48O11P2
Molecular Weight742.74 g/mol
Exact Mass742.27
IUPAC Name4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate
SMILESCC(=O)OCCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.O=P(OCCCCO)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H25O6P.C18H23O5P/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;19-13-7-8-14-21-24(20,22-15-17-9-3-1-4-10-17)23-16-18-11-5-2-6-12-18/h2-7,10-13H,8-9,14-17H2,1H3;1-6,9-12,19H,7-8,13-16H2
InChIKeyIWRWLUMOCDYZLN-UHFFFAOYSA-N
XLogP9.21
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.74
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[Bis(phenylmethoxy)phosphorylmethyl-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphinic acid
CID 10438767
3,3-Bis[bis(phenylmethoxy)phosphoryl]propanoic acid
CID 10793599
[Bis(phenylmethoxy)phosphorylmethoxymethyl-phenylmethoxyphosphoryl]oxymethylbenzene
CID 14655497
[(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate
CID 11181793
[(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate
CID 11422894
Dibenzyl [5-[4-bis(phenylmethoxy)phosphoryloxy-4-methylpentoxy]-2-methylpentan-2-yl] phosphate
CID 9962033
1,1-Bis[bis(phenylmethoxy)phosphoryl]hexan-1-ol
CID 10461562
Ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate
CID 10531949
Bis[bis(phenylmethoxy)phosphorylmethyl]phosphinic acid
CID 11050353
1,2-Bis[bis(phenylmethoxy)phosphoryl]ethane-1,2-diol
CID 12829198
Bis[bis(phenylmethoxy)phosphoryl]methanol
CID 17797075
[Benzyl-[6-[5-[benzyl(phenylmethoxy)phosphoryl]-5-methylhexoxy]-2-methylhexan-2-yl]phosphoryl]oxymethylbenzene
CID 18678056

Frequently Asked Questions

What is the IUPAC name of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate?
The IUPAC name of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate (CID 158828112) is 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate.
What is the SMILES notation for 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate?
The canonical SMILES for 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate is CC(=O)OCCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.O=P(OCCCCO)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate?
The InChIKey is IWRWLUMOCDYZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O6P.C18H23O5P/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;19-13-7-8-14-21-24(20,22-15-17-9-3-1-4-10-17)23-16-18-11-5-2-6-12-18/h2-7,10-13H,8-9,14-17H2,1H3;1-6,9-12,19H,7-8,13-16H2.
What are the key properties of 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate?
4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate has a molecular weight of 742.74 g/mol, XLogP of 9.21, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate is sourced from PubChem (CID 158828112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).