ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate

C13H16FO5P — CID 102409893

IUPACethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(F)cc1)P(=O)(OC)OC
InChIInChI=1S/C13H16FO5P/c1-4-19-13(15)9-12(20(16,17-2)18-3)10-5-7-11(14)8-6-10/h5-9H,4H2,1-3H3/b12-9+
InChIKeyXQVUBCSAQQCRIH-FMIVXFBMSA-N
MW302.24 g/mol
LogP3.22
Rot. Bonds6

About ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate

ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 102409893) has the molecular formula C13H16FO5P and a molecular weight of 302.24 g/mol. Its IUPAC name is ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate
PubChem CID102409893
Molecular FormulaC13H16FO5P
Molecular Weight302.24 g/mol
Exact Mass302.07
IUPAC Nameethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(F)cc1)P(=O)(OC)OC
InChIInChI=1S/C13H16FO5P/c1-4-19-13(15)9-12(20(16,17-2)18-3)10-5-7-11(14)8-6-10/h5-9H,4H2,1-3H3/b12-9+
InChIKeyXQVUBCSAQQCRIH-FMIVXFBMSA-N
XLogP3.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.22
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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Related Compounds

ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
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ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
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ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate
CID 69137611
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CID 122235883
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412
ethyl (E)-3-(2-fluorophenyl)-3-(4-methylphenyl)prop-2-enoate
CID 10779406
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
2-dimethoxyphosphoryl-1-(4-fluorophenyl)ethanone
CID 11149268
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate (CID 102409893) is ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate is CCOC(=O)/C=C(\c1ccc(F)cc1)P(=O)(OC)OC.
What is the InChIKey of ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is XQVUBCSAQQCRIH-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H16FO5P/c1-4-19-13(15)9-12(20(16,17-2)18-3)10-5-7-11(14)8-6-10/h5-9H,4H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate?
ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 302.24 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 102409893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).