N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid

C12H16NO6P — CID 122698874

IUPACN-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid
SMILESCOC(=O)CCC(=O)CNP(=O)(O)Oc1ccccc1
InChIInChI=1S/C12H16NO6P/c1-18-12(15)8-7-10(14)9-13-20(16,17)19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,13,16,17)
InChIKeyVDDSPUGLSLKXIN-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.28
Rot. Bonds8

About N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid

N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid (PubChem CID 122698874) has the molecular formula C12H16NO6P and a molecular weight of 301.23 g/mol. Its IUPAC name is N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid.

Molecular Properties

Compound NameN-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid
PubChem CID122698874
Molecular FormulaC12H16NO6P
Molecular Weight301.23 g/mol
Exact Mass301.07
IUPAC NameN-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid
SMILESCOC(=O)CCC(=O)CNP(=O)(O)Oc1ccccc1
InChIInChI=1S/C12H16NO6P/c1-18-12(15)8-7-10(14)9-13-20(16,17)19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,13,16,17)
InChIKeyVDDSPUGLSLKXIN-UHFFFAOYSA-N
XLogP1.28
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 147905510
ethane;N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 162736895
hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate
CID 162095205
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
ethyl 2-[[amino(phenoxy)phosphoryl]amino]acetate
CID 156841904
[hydroxy-[(2-methoxy-2-oxoethyl)amino]-phenoxymethyl]phosphonic acid
CID 22764519
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
methyl 4-oxo-5-phenylselanylpentanoate
CID 13004959
propyl 2-[[1-fluoroethyl(phenoxy)phosphoryl]amino]acetate
CID 169218939
ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid?
The IUPAC name of N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid (CID 122698874) is N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid.
What is the SMILES notation for N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid?
The canonical SMILES for N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid is COC(=O)CCC(=O)CNP(=O)(O)Oc1ccccc1.
What is the InChIKey of N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid?
The InChIKey is VDDSPUGLSLKXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO6P/c1-18-12(15)8-7-10(14)9-13-20(16,17)19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,13,16,17).
What are the key properties of N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid?
N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid has a molecular weight of 301.23 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid is sourced from PubChem (CID 122698874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).