ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate

C16H23O5P — CID 23419513

IUPACethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc(C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C16H23O5P/c1-5-19-16(17)15(22(18,20-6-2)21-7-3)12-14-10-8-9-13(4)11-14/h8-12H,5-7H2,1-4H3/b15-12+
InChIKeyBZUGXQLPJCAHBB-NTCAYCPXSA-N
MW326.33 g/mol
LogP4.17
Rot. Bonds8

About ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate

ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate (PubChem CID 23419513) has the molecular formula C16H23O5P and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
PubChem CID23419513
Molecular FormulaC16H23O5P
Molecular Weight326.33 g/mol
Exact Mass326.13
IUPAC Nameethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc(C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C16H23O5P/c1-5-19-16(17)15(22(18,20-6-2)21-7-3)12-14-10-8-9-13(4)11-14/h8-12H,5-7H2,1-4H3/b15-12+
InChIKeyBZUGXQLPJCAHBB-NTCAYCPXSA-N
XLogP4.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 54.17
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 (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate (CID 23419513) is ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate is CCOC(=O)/C(=C\c1cccc(C)c1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is BZUGXQLPJCAHBB-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H23O5P/c1-5-19-16(17)15(22(18,20-6-2)21-7-3)12-14-10-8-9-13(4)11-14/h8-12H,5-7H2,1-4H3/b15-12+.
What are the key properties of ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate?
ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 326.33 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 23419513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).