[2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate

C19H26NO9P — CID 19993553

IUPAC[2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate
SMILESCCOP(=O)(COCC(COC(C)=O)CON1C(=O)c2ccccc2C1=O)OCC
InChIInChI=1S/C19H26NO9P/c1-4-28-30(24,29-5-2)13-25-10-15(11-26-14(3)21)12-27-20-18(22)16-8-6-7-9-17(16)19(20)23/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyRPXXDKMAGNXHFT-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.63
Rot. Bonds13

About [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate

[2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate (PubChem CID 19993553) has the molecular formula C19H26NO9P and a molecular weight of 443.39 g/mol. Its IUPAC name is [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate.

Molecular Properties

Compound Name[2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate
PubChem CID19993553
Molecular FormulaC19H26NO9P
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name[2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate
SMILESCCOP(=O)(COCC(COC(C)=O)CON1C(=O)c2ccccc2C1=O)OCC
InChIInChI=1S/C19H26NO9P/c1-4-28-30(24,29-5-2)13-25-10-15(11-26-14(3)21)12-27-20-18(22)16-8-6-7-9-17(16)19(20)23/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyRPXXDKMAGNXHFT-UHFFFAOYSA-N
XLogP2.63
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
[(2R)-1-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]carbamic acid
CID 134279344
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
CID 131247502
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
(1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphinic acid
CID 11174264
3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 87693964
2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione
CID 11448047
2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyacetyl]oxyethoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)oxyacetate
CID 21239173
2-(2-aminoprop-2-enoxy)isoindole-1,3-dione;methanamine;propane
CID 143480902
diethoxyphosphorylmethyl 2-methoxybenzoate
CID 57457787

Frequently Asked Questions

What is the IUPAC name of [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate?
The IUPAC name of [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate (CID 19993553) is [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate.
What is the SMILES notation for [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate?
The canonical SMILES for [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate is CCOP(=O)(COCC(COC(C)=O)CON1C(=O)c2ccccc2C1=O)OCC.
What is the InChIKey of [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate?
The InChIKey is RPXXDKMAGNXHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO9P/c1-4-28-30(24,29-5-2)13-25-10-15(11-26-14(3)21)12-27-20-18(22)16-8-6-7-9-17(16)19(20)23/h6-9,15H,4-5,10-13H2,1-3H3.
What are the key properties of [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate?
[2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate has a molecular weight of 443.39 g/mol, XLogP of 2.63, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate is sourced from PubChem (CID 19993553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).