1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone

C16H24NO5P — CID 76835097

IUPAC1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone
SMILESCCOP(=O)(CC=CCOc1cc(N)cc(C(C)=O)c1)OCC
InChIInChI=1S/C16H24NO5P/c1-4-21-23(19,22-5-2)9-7-6-8-20-16-11-14(13(3)18)10-15(17)12-16/h6-7,10-12H,4-5,8-9,17H2,1-3H3
InChIKeyAREQKODQPDKUCC-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.67
Rot. Bonds10

About 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone

1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone (PubChem CID 76835097) has the molecular formula C16H24NO5P and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone
PubChem CID76835097
Molecular FormulaC16H24NO5P
Molecular Weight341.34 g/mol
Exact Mass341.14
IUPAC Name1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone
SMILESCCOP(=O)(CC=CCOc1cc(N)cc(C(C)=O)c1)OCC
InChIInChI=1S/C16H24NO5P/c1-4-21-23(19,22-5-2)9-7-6-8-20-16-11-14(13(3)18)10-15(17)12-16/h6-7,10-12H,4-5,8-9,17H2,1-3H3
InChIKeyAREQKODQPDKUCC-UHFFFAOYSA-N
XLogP3.67
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone?
The IUPAC name of 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone (CID 76835097) is 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone is CCOP(=O)(CC=CCOc1cc(N)cc(C(C)=O)c1)OCC.
What is the InChIKey of 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone?
The InChIKey is AREQKODQPDKUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO5P/c1-4-21-23(19,22-5-2)9-7-6-8-20-16-11-14(13(3)18)10-15(17)12-16/h6-7,10-12H,4-5,8-9,17H2,1-3H3.
What are the key properties of 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone?
1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone has a molecular weight of 341.34 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4-diethoxyphosphorylbut-2-enoxy)phenyl]ethanone is sourced from PubChem (CID 76835097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).