(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one

C13H16BrO4P — CID 163323388

IUPAC(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
SMILESCCOP(=O)(/C=C/C(=O)c1ccc(Br)cc1)OCC
InChIInChI=1S/C13H16BrO4P/c1-3-17-19(16,18-4-2)10-9-13(15)11-5-7-12(14)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+
InChIKeyDHYOWFFEFPKXAK-MDZDMXLPSA-N
MW347.15 g/mol
LogP4.41
Rot. Bonds7

About (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one (PubChem CID 163323388) has the molecular formula C13H16BrO4P and a molecular weight of 347.15 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
PubChem CID163323388
Molecular FormulaC13H16BrO4P
Molecular Weight347.15 g/mol
Exact Mass346.00
IUPAC Name(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
SMILESCCOP(=O)(/C=C/C(=O)c1ccc(Br)cc1)OCC
InChIInChI=1S/C13H16BrO4P/c1-3-17-19(16,18-4-2)10-9-13(15)11-5-7-12(14)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+
InChIKeyDHYOWFFEFPKXAK-MDZDMXLPSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-1-(4-bromophenyl)dec-2-en-1-one
CID 122377174
(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine
CID 12630698
[(Z)-1-(4-bromophenyl)ethylideneamino] diethyl phosphate
CID 5382095
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol
CID 15453808

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one (CID 163323388) is (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one is CCOP(=O)(/C=C/C(=O)c1ccc(Br)cc1)OCC.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one?
The InChIKey is DHYOWFFEFPKXAK-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16BrO4P/c1-3-17-19(16,18-4-2)10-9-13(15)11-5-7-12(14)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one has a molecular weight of 347.15 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one is sourced from PubChem (CID 163323388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).