[N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid

C12H14Cl2NO6P — CID 173409696

IUPAC[N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(C)=NOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2NO6P/c1-3-20-22(17,18)8(2)15-21-12(16)7-19-11-5-4-9(13)6-10(11)14/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyYPQMLMYRCSCRSN-UHFFFAOYSA-N
MW370.13 g/mol
LogP3.47
Rot. Bonds7

About [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid

[N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid (PubChem CID 173409696) has the molecular formula C12H14Cl2NO6P and a molecular weight of 370.13 g/mol. Its IUPAC name is [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid
PubChem CID173409696
Molecular FormulaC12H14Cl2NO6P
Molecular Weight370.13 g/mol
Exact Mass368.99
IUPAC Name[N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(C)=NOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2NO6P/c1-3-20-22(17,18)8(2)15-21-12(16)7-19-11-5-4-9(13)6-10(11)14/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyYPQMLMYRCSCRSN-UHFFFAOYSA-N
XLogP3.47
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249
lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate
CID 72697263
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
1-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid
CID 11361012
[(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 134101638
butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid
CID 173409557
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
carbonochloridoyl 2-(2,4-dichlorophenoxy)acetate
CID 16657721
[(Z)-(4-methylphenyl)methylideneamino] 2-(2,4-dichlorophenoxy)acetate
CID 5398332

Frequently Asked Questions

What is the IUPAC name of [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid?
The IUPAC name of [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid (CID 173409696) is [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid.
What is the SMILES notation for [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid?
The canonical SMILES for [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(C)=NOC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid?
The InChIKey is YPQMLMYRCSCRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2NO6P/c1-3-20-22(17,18)8(2)15-21-12(16)7-19-11-5-4-9(13)6-10(11)14/h4-6H,3,7H2,1-2H3,(H,17,18).
What are the key properties of [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid?
[N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid has a molecular weight of 370.13 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid is sourced from PubChem (CID 173409696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).