1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate

C14H19O6P — CID 171382298

IUPAC1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate
SMILES[2H]C([2H])([2H])OP(=O)(O/C(C)=C/C(=O)OC(C)c1ccccc1)OC([2H])([2H])[2H]
InChIInChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+/i3D3,4D3
InChIKeyXXXSILNSXNPGKG-LRARLKTOSA-N
MW320.31 g/mol
LogP3.61
Rot. Bonds9

About 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate

1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate (PubChem CID 171382298) has the molecular formula C14H19O6P and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate.

Molecular Properties

Compound Name1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate
PubChem CID171382298
Molecular FormulaC14H19O6P
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate
SMILES[2H]C([2H])([2H])OP(=O)(O/C(C)=C/C(=O)OC(C)c1ccccc1)OC([2H])([2H])[2H]
InChIInChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+/i3D3,4D3
InChIKeyXXXSILNSXNPGKG-LRARLKTOSA-N
XLogP3.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate?
The IUPAC name of 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate (CID 171382298) is 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate.
What is the SMILES notation for 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate?
The canonical SMILES for 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate is [2H]C([2H])([2H])OP(=O)(O/C(C)=C/C(=O)OC(C)c1ccccc1)OC([2H])([2H])[2H].
What is the InChIKey of 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate?
The InChIKey is XXXSILNSXNPGKG-LRARLKTOSA-N. The full InChI is InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+/i3D3,4D3.
What are the key properties of 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate?
1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate has a molecular weight of 320.31 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate is sourced from PubChem (CID 171382298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).