3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid

C14H20Cl2NO5P — CID 71486992

IUPAC3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CCCN(OCc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C14H20Cl2NO5P/c1-3-22-23(19,20)8-4-7-17(11(2)18)21-10-12-5-6-13(15)14(16)9-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNTUSABPUESEGSH-UHFFFAOYSA-N
MW384.20 g/mol
LogP3.89
Rot. Bonds9

About 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid

3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid (PubChem CID 71486992) has the molecular formula C14H20Cl2NO5P and a molecular weight of 384.20 g/mol. Its IUPAC name is 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid
PubChem CID71486992
Molecular FormulaC14H20Cl2NO5P
Molecular Weight384.20 g/mol
Exact Mass383.05
IUPAC Name3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CCCN(OCc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C14H20Cl2NO5P/c1-3-22-23(19,20)8-4-7-17(11(2)18)21-10-12-5-6-13(15)14(16)9-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNTUSABPUESEGSH-UHFFFAOYSA-N
XLogP3.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid?
The IUPAC name of 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid (CID 71486992) is 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid.
What is the SMILES notation for 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid?
The canonical SMILES for 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid is CCOP(=O)(O)CCCN(OCc1ccc(Cl)c(Cl)c1)C(C)=O.
What is the InChIKey of 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid?
The InChIKey is NTUSABPUESEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2NO5P/c1-3-22-23(19,20)8-4-7-17(11(2)18)21-10-12-5-6-13(15)14(16)9-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid?
3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid has a molecular weight of 384.20 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(3,4-dichlorophenyl)methoxy]amino]propyl-ethoxyphosphinic acid is sourced from PubChem (CID 71486992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).