[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate

C38H41O11P — CID 162178335

IUPAC[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Cc1ccc(CO)cc1.CCOP(=O)(OCC)OCc1ccc(CC(=O)c2ccccc2OC(C)=O)cc1
InChIInChI=1S/C21H25O7P.C17H16O4/c1-4-25-29(24,26-5-2)27-15-18-12-10-17(11-13-18)14-20(23)19-8-6-7-9-21(19)28-16(3)22;1-12(19)21-17-5-3-2-4-15(17)16(20)10-13-6-8-14(11-18)9-7-13/h6-13H,4-5,14-15H2,1-3H3;2-9,18H,10-11H2,1H3
InChIKeyZORNOFVEWTYCCV-UHFFFAOYSA-N
MW704.71 g/mol
LogP7.26
Rot. Bonds16

About [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate

[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate (PubChem CID 162178335) has the molecular formula C38H41O11P and a molecular weight of 704.71 g/mol. Its IUPAC name is [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate
PubChem CID162178335
Molecular FormulaC38H41O11P
Molecular Weight704.71 g/mol
Exact Mass704.24
IUPAC Name[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Cc1ccc(CO)cc1.CCOP(=O)(OCC)OCc1ccc(CC(=O)c2ccccc2OC(C)=O)cc1
InChIInChI=1S/C21H25O7P.C17H16O4/c1-4-25-29(24,26-5-2)27-15-18-12-10-17(11-13-18)14-20(23)19-8-6-7-9-21(19)28-16(3)22;1-12(19)21-17-5-3-2-4-15(17)16(20)10-13-6-8-14(11-18)9-7-13/h6-13H,4-5,14-15H2,1-3H3;2-9,18H,10-11H2,1H3
InChIKeyZORNOFVEWTYCCV-UHFFFAOYSA-N
XLogP7.26
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate
CID 158109054
(2-diethoxyphosphorylcarbonylphenyl) acetate
CID 71443981
[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
CID 57391514
2-(4-bromophenyl)-1-(2-ethoxyphenyl)ethanone
CID 61056257
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methoxy]benzamide
CID 141451288
1-(2-ethoxyphenyl)-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 61229921
2-[4-(hydroxymethyl)phenyl]-1-(2-hydroxyphenyl)ethanone
CID 161011809
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate?
The IUPAC name of [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate (CID 162178335) is [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate.
What is the SMILES notation for [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate?
The canonical SMILES for [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Cc1ccc(CO)cc1.CCOP(=O)(OCC)OCc1ccc(CC(=O)c2ccccc2OC(C)=O)cc1.
What is the InChIKey of [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate?
The InChIKey is ZORNOFVEWTYCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O7P.C17H16O4/c1-4-25-29(24,26-5-2)27-15-18-12-10-17(11-13-18)14-20(23)19-8-6-7-9-21(19)28-16(3)22;1-12(19)21-17-5-3-2-4-15(17)16(20)10-13-6-8-14(11-18)9-7-13/h6-13H,4-5,14-15H2,1-3H3;2-9,18H,10-11H2,1H3.
What are the key properties of [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate?
[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate has a molecular weight of 704.71 g/mol, XLogP of 7.26, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate is sourced from PubChem (CID 162178335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).