butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid

C14H18Cl2NO6P — CID 173409557

IUPACbutan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(C)=NOC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2NO6P/c1-4-9(2)23-24(19,20)10(3)17-22-14(18)8-21-11-5-6-12(15)13(16)7-11/h5-7,9H,4,8H2,1-3H3,(H,19,20)
InChIKeyXERYXLLNUGAPCL-UHFFFAOYSA-N
MW398.18 g/mol
LogP4.25
Rot. Bonds8

About butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid

butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid (PubChem CID 173409557) has the molecular formula C14H18Cl2NO6P and a molecular weight of 398.18 g/mol. Its IUPAC name is butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid
PubChem CID173409557
Molecular FormulaC14H18Cl2NO6P
Molecular Weight398.18 g/mol
Exact Mass397.02
IUPAC Namebutan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(C)=NOC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2NO6P/c1-4-9(2)23-24(19,20)10(3)17-22-14(18)8-21-11-5-6-12(15)13(16)7-11/h5-7,9H,4,8H2,1-3H3,(H,19,20)
InChIKeyXERYXLLNUGAPCL-UHFFFAOYSA-N
XLogP4.25
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 54.25
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'}

Analyze butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[N-[2-(2,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]-ethoxyphosphinic acid
CID 173409696
N-[(2S)-butan-2-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 95168672
(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate
CID 88596489
2-(3,4-dichlorophenoxy)-N'-methylethanimidamide
CID 3297094
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
2-(3,4-dichlorophenoxy)-N-(2-methoxyethoxy)acetamide
CID 79676223
methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
CID 43423967
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[(E)-1-phenylethylideneamino] 2-(4-chlorophenoxy)acetate
CID 6149846
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55597097

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid (CID 173409557) is butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid is CCC(C)OP(=O)(O)C(C)=NOC(=O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid?
The InChIKey is XERYXLLNUGAPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2NO6P/c1-4-9(2)23-24(19,20)10(3)17-22-14(18)8-21-11-5-6-12(15)13(16)7-11/h5-7,9H,4,8H2,1-3H3,(H,19,20).
What are the key properties of butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid?
butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid has a molecular weight of 398.18 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[N-[2-(3,4-dichlorophenoxy)acetyl]oxy-C-methylcarbonimidoyl]phosphinic acid is sourced from PubChem (CID 173409557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).