[chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid

C31H46ClN2O11P3 — CID 158451922

IUPAC[chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid
SMILESCCOC(=O)C(C)N.CCOC(=O)C(C)NP(C)(=O)Oc1ccccc1.CP(=O)(Cl)Oc1ccccc1.CP(=O)(O)Oc1ccccc1
InChIInChI=1S/C12H18NO4P.C7H8ClO2P.C7H9O3P.C5H11NO2/c1-4-16-12(14)10(2)13-18(3,15)17-11-8-6-5-7-9-11;2*1-11(8,9)10-7-5-3-2-4-6-7;1-3-8-5(7)4(2)6/h5-10H,4H2,1-3H3,(H,13,15);2-6H,1H3;2-6H,1H3,(H,8,9);4H,3,6H2,1-2H3
InChIKeyHECHJTNNYLCVBD-UHFFFAOYSA-N
MW751.09 g/mol
LogP7.33
Rot. Bonds12

About [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid

[chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid (PubChem CID 158451922) has the molecular formula C31H46ClN2O11P3 and a molecular weight of 751.09 g/mol. Its IUPAC name is [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid.

Molecular Properties

Compound Name[chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid
PubChem CID158451922
Molecular FormulaC31H46ClN2O11P3
Molecular Weight751.09 g/mol
Exact Mass750.20
IUPAC Name[chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid
SMILESCCOC(=O)C(C)N.CCOC(=O)C(C)NP(C)(=O)Oc1ccccc1.CP(=O)(Cl)Oc1ccccc1.CP(=O)(O)Oc1ccccc1
InChIInChI=1S/C12H18NO4P.C7H8ClO2P.C7H9O3P.C5H11NO2/c1-4-16-12(14)10(2)13-18(3,15)17-11-8-6-5-7-9-11;2*1-11(8,9)10-7-5-3-2-4-6-7;1-3-8-5(7)4(2)6/h5-10H,4H2,1-3H3,(H,13,15);2-6H,1H3;2-6H,1H3,(H,8,9);4H,3,6H2,1-2H3
InChIKeyHECHJTNNYLCVBD-UHFFFAOYSA-N
XLogP7.33
TPSA189.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.09
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid?
The IUPAC name of [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid (CID 158451922) is [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid.
What is the SMILES notation for [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid?
The canonical SMILES for [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid is CCOC(=O)C(C)N.CCOC(=O)C(C)NP(C)(=O)Oc1ccccc1.CP(=O)(Cl)Oc1ccccc1.CP(=O)(O)Oc1ccccc1.
What is the InChIKey of [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid?
The InChIKey is HECHJTNNYLCVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO4P.C7H8ClO2P.C7H9O3P.C5H11NO2/c1-4-16-12(14)10(2)13-18(3,15)17-11-8-6-5-7-9-11;2*1-11(8,9)10-7-5-3-2-4-6-7;1-3-8-5(7)4(2)6/h5-10H,4H2,1-3H3,(H,13,15);2-6H,1H3;2-6H,1H3,(H,8,9);4H,3,6H2,1-2H3.
What are the key properties of [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid?
[chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid has a molecular weight of 751.09 g/mol, XLogP of 7.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(methyl)phosphoryl]oxybenzene;ethyl 2-aminopropanoate;ethyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate;methyl(phenoxy)phosphinic acid is sourced from PubChem (CID 158451922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).