[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid

C17H22NO9P — CID 118896159

IUPAC[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid
SMILESCN(C)C(=O)COC(=O)C(CCC(=O)OC(=O)c1ccccc1)CP(=O)(O)O
InChIInChI=1S/C17H22NO9P/c1-18(2)14(19)10-26-16(21)13(11-28(23,24)25)8-9-15(20)27-17(22)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,23,24,25)
InChIKeyQQSPCHYXASKCKV-UHFFFAOYSA-N
MW415.34 g/mol
LogP0.58
Rot. Bonds9

About [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid

[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid (PubChem CID 118896159) has the molecular formula C17H22NO9P and a molecular weight of 415.34 g/mol. Its IUPAC name is [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid
PubChem CID118896159
Molecular FormulaC17H22NO9P
Molecular Weight415.34 g/mol
Exact Mass415.10
IUPAC Name[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid
SMILESCN(C)C(=O)COC(=O)C(CCC(=O)OC(=O)c1ccccc1)CP(=O)(O)O
InChIInChI=1S/C17H22NO9P/c1-18(2)14(19)10-26-16(21)13(11-28(23,24)25)8-9-15(20)27-17(22)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,23,24,25)
InChIKeyQQSPCHYXASKCKV-UHFFFAOYSA-N
XLogP0.58
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid?
The IUPAC name of [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid (CID 118896159) is [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid.
What is the SMILES notation for [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid?
The canonical SMILES for [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid is CN(C)C(=O)COC(=O)C(CCC(=O)OC(=O)c1ccccc1)CP(=O)(O)O.
What is the InChIKey of [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid?
The InChIKey is QQSPCHYXASKCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO9P/c1-18(2)14(19)10-26-16(21)13(11-28(23,24)25)8-9-15(20)27-17(22)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,23,24,25).
What are the key properties of [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid?
[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid has a molecular weight of 415.34 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid is sourced from PubChem (CID 118896159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).