ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate

C15H20FO5P — CID 5375637

IUPACethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(F)c1)P(=O)(OCC)OCC
InChIInChI=1S/C15H20FO5P/c1-4-19-15(17)14(22(18,20-5-2)21-6-3)11-12-8-7-9-13(16)10-12/h7-11H,4-6H2,1-3H3/b14-11-
InChIKeyKLTWUFHAMQLNGS-KAMYIIQDSA-N
MW330.29 g/mol
LogP4.00
Rot. Bonds8

About ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate

ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 5375637) has the molecular formula C15H20FO5P and a molecular weight of 330.29 g/mol. Its IUPAC name is ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate
PubChem CID5375637
Molecular FormulaC15H20FO5P
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Nameethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(F)c1)P(=O)(OCC)OCC
InChIInChI=1S/C15H20FO5P/c1-4-19-15(17)14(22(18,20-5-2)21-6-3)11-12-8-7-9-13(16)10-12/h7-11H,4-6H2,1-3H3/b14-11-
InChIKeyKLTWUFHAMQLNGS-KAMYIIQDSA-N
XLogP4.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate (CID 5375637) is ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1cccc(F)c1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is KLTWUFHAMQLNGS-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H20FO5P/c1-4-19-15(17)14(22(18,20-5-2)21-6-3)11-12-8-7-9-13(16)10-12/h7-11H,4-6H2,1-3H3/b14-11-.
What are the key properties of ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate?
ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 330.29 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 5375637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).