(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid

C14H19O6P — CID 102323559

IUPAC(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCOP(=O)(OCC)/C(=C/c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19O6P/c1-4-19-21(17,20-5-2)13(14(15)16)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3,(H,15,16)/b13-10+
InChIKeyXSDPFKMLPAPJOW-JLHYYAGUSA-N
MW314.27 g/mol
LogP3.39
Rot. Bonds8

About (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid

(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 102323559) has the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID102323559
Molecular FormulaC14H19O6P
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Name(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCOP(=O)(OCC)/C(=C/c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19O6P/c1-4-19-21(17,20-5-2)13(14(15)16)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3,(H,15,16)/b13-10+
InChIKeyXSDPFKMLPAPJOW-JLHYYAGUSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
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 (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid (CID 102323559) is (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid is CCOP(=O)(OCC)/C(=C/c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is XSDPFKMLPAPJOW-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H19O6P/c1-4-19-21(17,20-5-2)13(14(15)16)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3,(H,15,16)/b13-10+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid?
(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 314.27 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 102323559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).