[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate

C22H21O6P — CID 163952948

IUPAC[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C22H21O6P/c1-18(23)27-21-12-14-22(15-13-21)28-29(24,25-16-19-8-4-2-5-9-19)26-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeySAXMOIWYYVDFCU-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.53
Rot. Bonds9

About [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate

[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate (PubChem CID 163952948) has the molecular formula C22H21O6P and a molecular weight of 412.38 g/mol. Its IUPAC name is [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate.

Molecular Properties

Compound Name[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
PubChem CID163952948
Molecular FormulaC22H21O6P
Molecular Weight412.38 g/mol
Exact Mass412.11
IUPAC Name[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C22H21O6P/c1-18(23)27-21-12-14-22(15-13-21)28-29(24,25-16-19-8-4-2-5-9-19)26-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeySAXMOIWYYVDFCU-UHFFFAOYSA-N
XLogP5.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-acetyloxybenzoate
CID 734064
[4-[[(4-acetyloxyphenyl)methoxy-[3,5-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-2,4,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730696
[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730689
[4-[[(4-acetyloxyphenyl)methoxy-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730703
dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate
CID 54489706
(4-acetyloxyphenyl)methoxy-methylphosphinic acid
CID 14959132
benzyl phenyl phosphono phosphate
CID 150753839
2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetic acid
CID 158628766
[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
CID 57391514
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517

Frequently Asked Questions

What is the IUPAC name of [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate?
The IUPAC name of [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate (CID 163952948) is [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate.
What is the SMILES notation for [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate?
The canonical SMILES for [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate is CC(=O)Oc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate?
The InChIKey is SAXMOIWYYVDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O6P/c1-18(23)27-21-12-14-22(15-13-21)28-29(24,25-16-19-8-4-2-5-9-19)26-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3.
What are the key properties of [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate?
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate has a molecular weight of 412.38 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate is sourced from PubChem (CID 163952948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).