[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene

C19H20F3O3P — CID 44519440

IUPAC[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene
SMILESCCOP(=O)(OCC)/C(=C(\c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H20F3O3P/c1-3-24-26(23,25-4-2)18(16-13-9-6-10-14-16)17(19(20,21)22)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3/b18-17+
InChIKeyCQCGBWIFUXLGSS-ISLYRVAYSA-N
MW384.33 g/mol
LogP6.38
Rot. Bonds7

About [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene

[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene (PubChem CID 44519440) has the molecular formula C19H20F3O3P and a molecular weight of 384.33 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene
PubChem CID44519440
Molecular FormulaC19H20F3O3P
Molecular Weight384.33 g/mol
Exact Mass384.11
IUPAC Name[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene
SMILESCCOP(=O)(OCC)/C(=C(\c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H20F3O3P/c1-3-24-26(23,25-4-2)18(16-13-9-6-10-14-16)17(19(20,21)22)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3/b18-17+
InChIKeyCQCGBWIFUXLGSS-ISLYRVAYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.33
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl benzylphosphonate
CID 14122
Dibutyl P-(phenylmethyl)phosphonate
CID 123200
Diethyl P-(1-phenylethyl)phosphonate
CID 99789
Phosphonic acid, tolyl-, diethyl ester
CID 206739
Phosphonic acid, (alpha-butylbenzyl)-, diethyl ester
CID 99790
Diethyl 2-phenylvinylphosphonate
CID 5357178
Phosphonic acid, P-((2-methylphenyl)methyl)-, diethyl ester
CID 112945
2,2-Bis(diethoxyphosphoryl)vinylbenzene
CID 421450
Phosphorothioic acid, S-(diphenylmethyl) O,O-diethyl ester
CID 169452
Inezin
CID 30772
Phosphonic acid, styryl-, dibutyl ester
CID 99742
1-(2-Diethoxyphosphorylethynyl)-3-(trifluoromethyl)benzene
CID 85900264

Frequently Asked Questions

What is the IUPAC name of [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene?
The IUPAC name of [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene (CID 44519440) is [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene.
What is the SMILES notation for [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene?
The canonical SMILES for [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene is CCOP(=O)(OCC)/C(=C(\c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene?
The InChIKey is CQCGBWIFUXLGSS-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H20F3O3P/c1-3-24-26(23,25-4-2)18(16-13-9-6-10-14-16)17(19(20,21)22)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3/b18-17+.
What are the key properties of [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene?
[(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene has a molecular weight of 384.33 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-diethoxyphosphoryl-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene is sourced from PubChem (CID 44519440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).