(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate

C15H18F2O5P- — CID 152758125

IUPAC(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(/C(C)=C/C(=O)[O-])cc1
InChIInChI=1S/C15H19F2O5P/c1-4-21-23(20,22-5-2)15(16,17)13-8-6-12(7-9-13)11(3)10-14(18)19/h6-10H,4-5H2,1-3H3,(H,18,19)/p-1/b11-10+
InChIKeyWOJXMBKZINQVNV-ZHACJKMWSA-M
MW347.27 g/mol
LogP3.16
Rot. Bonds8

About (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate

(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate (PubChem CID 152758125) has the molecular formula C15H18F2O5P- and a molecular weight of 347.27 g/mol. Its IUPAC name is (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
PubChem CID152758125
Molecular FormulaC15H18F2O5P-
Molecular Weight347.27 g/mol
Exact Mass347.09
IUPAC Name(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(/C(C)=C/C(=O)[O-])cc1
InChIInChI=1S/C15H19F2O5P/c1-4-21-23(20,22-5-2)15(16,17)13-8-6-12(7-9-13)11(3)10-14(18)19/h6-10H,4-5H2,1-3H3,(H,18,19)/p-1/b11-10+
InChIKeyWOJXMBKZINQVNV-ZHACJKMWSA-M
XLogP3.16
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.16
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 (2E)-2-(diethoxycarbonyl)-3-(4-methylphenyl)prop-2-enoate
CID 5380653
Triethyl m-Trifluoromethyl-alpha-phosphonocinnamate
CID 5467230
ethyl (Z)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enoate
CID 5375637
ethyl (E)-2-diethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate
CID 5388582
4-Vinyl-alpha,alpha-difluorobenzylphosphonic acid diethyl ester
CID 23243257
Ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid
CID 72696537
Ethoxy-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]phosphinic acid
CID 118483624
1-[Diethoxyphosphoryl(difluoro)methyl]-4-methylbenzene
CID 85710467
diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate
CID 11302170
1-(2-Diethoxyphosphoryl-2,2-difluoroethyl)-4-methylbenzene
CID 15278374
diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate
CID 101106443
1-(4-Diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene
CID 132579069

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?
The IUPAC name of (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate (CID 152758125) is (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate.
What is the SMILES notation for (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?
The canonical SMILES for (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate is CCOP(=O)(OCC)C(F)(F)c1ccc(/C(C)=C/C(=O)[O-])cc1.
What is the InChIKey of (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?
The InChIKey is WOJXMBKZINQVNV-ZHACJKMWSA-M. The full InChI is InChI=1S/C15H19F2O5P/c1-4-21-23(20,22-5-2)15(16,17)13-8-6-12(7-9-13)11(3)10-14(18)19/h6-10H,4-5H2,1-3H3,(H,18,19)/p-1/b11-10+.
What are the key properties of (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?
(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate has a molecular weight of 347.27 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate is sourced from PubChem (CID 152758125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).