2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid

C26H28NO6P — CID 11271602

IUPAC2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C26H28NO6P/c1-26(2,3)25(29)32-18-33-34(30,31)23(22-15-9-13-20-12-7-8-14-21(20)22)24(28)27-17-16-19-10-5-4-6-11-19/h4-17,23H,18H2,1-3H3,(H,27,28)(H,30,31)/b17-16+
InChIKeyJMUFEESROJXQNJ-WUKNDPDISA-N
MW481.49 g/mol
LogP5.42
Rot. Bonds8

About 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid

2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid (PubChem CID 11271602) has the molecular formula C26H28NO6P and a molecular weight of 481.49 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid
PubChem CID11271602
Molecular FormulaC26H28NO6P
Molecular Weight481.49 g/mol
Exact Mass481.17
IUPAC Name2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C26H28NO6P/c1-26(2,3)25(29)32-18-33-34(30,31)23(22-15-9-13-20-12-7-8-14-21(20)22)24(28)27-17-16-19-10-5-4-6-11-19/h4-17,23H,18H2,1-3H3,(H,27,28)(H,30,31)/b17-16+
InChIKeyJMUFEESROJXQNJ-WUKNDPDISA-N
XLogP5.42
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid?
The IUPAC name of 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid (CID 11271602) is 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid?
The canonical SMILES for 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid?
The InChIKey is JMUFEESROJXQNJ-WUKNDPDISA-N. The full InChI is InChI=1S/C26H28NO6P/c1-26(2,3)25(29)32-18-33-34(30,31)23(22-15-9-13-20-12-7-8-14-21(20)22)24(28)27-17-16-19-10-5-4-6-11-19/h4-17,23H,18H2,1-3H3,(H,27,28)(H,30,31)/b17-16+.
What are the key properties of 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid?
2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid has a molecular weight of 481.49 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphinic acid is sourced from PubChem (CID 11271602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).