diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate

C20H25O4P — CID 139263569

IUPACdiethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C(\C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H25O4P/c1-4-22-25(21,23-5-2)24-15-14-17(3)19-12-9-13-20(16-19)18-10-7-6-8-11-18/h6-14,16H,4-5,15H2,1-3H3/b17-14+
InChIKeyMGUKIQQUVFDPMK-SAPNQHFASA-N
MW360.39 g/mol
LogP5.95
Rot. Bonds9

About diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate

diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate (PubChem CID 139263569) has the molecular formula C20H25O4P and a molecular weight of 360.39 g/mol. Its IUPAC name is diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate
PubChem CID139263569
Molecular FormulaC20H25O4P
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Namediethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C(\C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H25O4P/c1-4-22-25(21,23-5-2)24-15-14-17(3)19-12-9-13-20(16-19)18-10-7-6-8-11-18/h6-14,16H,4-5,15H2,1-3H3/b17-14+
InChIKeyMGUKIQQUVFDPMK-SAPNQHFASA-N
XLogP5.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate
CID 11363019
diethyl 1-phenylprop-1-enyl phosphate
CID 71355749
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
1-bromo-3-(4-methoxybut-2-en-2-yl)benzene
CID 67539212
prop-2-enyl 3-phenylbenzoate
CID 22594829
1-chloro-3-[(E)-pent-2-en-2-yl]-5-[4-(3-phenylphenyl)phenyl]benzene
CID 145174310
bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
CID 135376037
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
acetic acid;triethyl phosphate
CID 161446956
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate?
The IUPAC name of diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate (CID 139263569) is diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate?
The canonical SMILES for diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate is CCOP(=O)(OCC)OC/C=C(\C)c1cccc(-c2ccccc2)c1.
What is the InChIKey of diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate?
The InChIKey is MGUKIQQUVFDPMK-SAPNQHFASA-N. The full InChI is InChI=1S/C20H25O4P/c1-4-22-25(21,23-5-2)24-15-14-17(3)19-12-9-13-20(16-19)18-10-7-6-8-11-18/h6-14,16H,4-5,15H2,1-3H3/b17-14+.
What are the key properties of diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate?
diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate has a molecular weight of 360.39 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate is sourced from PubChem (CID 139263569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).