1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

C14H19O6P — CID 5371578

IUPAC1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
SMILESCOP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1
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+
InChIKeyXXXSILNSXNPGKG-ZHACJKMWSA-N
MW314.27 g/mol
LogP3.61
Rot. Bonds7

About 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate (PubChem CID 5371578) has the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Name1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
PubChem CID5371578
Molecular FormulaC14H19O6P
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Name1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
SMILESCOP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1
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+
InChIKeyXXXSILNSXNPGKG-ZHACJKMWSA-N
XLogP3.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
The IUPAC name of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate (CID 5371578) is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
The canonical SMILES for 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
The InChIKey is XXXSILNSXNPGKG-ZHACJKMWSA-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+.
What are the key properties of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?
1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate has a molecular weight of 314.27 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 5371578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).