ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate

C24H23O4P — CID 102304463

IUPACethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate
SMILESCCOC(=O)/C=C/Oc1cccc(OC)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O4P/c1-3-27-23(25)17-18-28-22-16-10-15-21(26-2)24(22)29(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-18H,3H2,1-2H3/b18-17+
InChIKeyMEBNWAPFXNWARW-ISLYRVAYSA-N
MW406.42 g/mol
LogP3.91
Rot. Bonds8

About ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate

ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate (PubChem CID 102304463) has the molecular formula C24H23O4P and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate
PubChem CID102304463
Molecular FormulaC24H23O4P
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Nameethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate
SMILESCCOC(=O)/C=C/Oc1cccc(OC)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O4P/c1-3-27-23(25)17-18-28-22-16-10-15-21(26-2)24(22)29(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-18H,3H2,1-2H3/b18-17+
InChIKeyMEBNWAPFXNWARW-ISLYRVAYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890
2-[(2,6-dimethoxyphenyl)-phenylphosphanyl]-3-methoxyphenol
CID 12977583
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl (E)-3-(2-methylquinolin-4-yl)oxyprop-2-enoate
CID 12964460
ethyl (Z)-3-(2-benzyl-3-methoxyphenyl)prop-2-enoate
CID 142648708
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-(2-acetyl-4-methoxyphenoxy)prop-2-enoate
CID 155776978
ethanol;ethyl acetate;triphenylphosphane
CID 87079685

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate (CID 102304463) is ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate is CCOC(=O)/C=C/Oc1cccc(OC)c1P(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate?
The InChIKey is MEBNWAPFXNWARW-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H23O4P/c1-3-27-23(25)17-18-28-22-16-10-15-21(26-2)24(22)29(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-18H,3H2,1-2H3/b18-17+.
What are the key properties of ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate?
ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate has a molecular weight of 406.42 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-diphenylphosphanyl-3-methoxyphenoxy)prop-2-enoate is sourced from PubChem (CID 102304463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).