[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium

C20H23INO2+ — CID 134973235

IUPAC[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium
SMILESCCOC(=O)/C([I+]c1ccc(C)cc1)=C(/C)NCc1ccccc1
InChIInChI=1S/C20H22INO2/c1-4-24-20(23)19(21-18-12-10-15(2)11-13-18)16(3)22-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/p+1
InChIKeyCEQDUKJISULPFE-UHFFFAOYSA-O
MW436.31 g/mol
LogP0.84
Rot. Bonds7

About [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium

[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium (PubChem CID 134973235) has the molecular formula C20H23INO2+ and a molecular weight of 436.31 g/mol. Its IUPAC name is [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium.

Molecular Properties

Compound Name[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium
PubChem CID134973235
Molecular FormulaC20H23INO2+
Molecular Weight436.31 g/mol
Exact Mass436.08
IUPAC Name[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium
SMILESCCOC(=O)/C([I+]c1ccc(C)cc1)=C(/C)NCc1ccccc1
InChIInChI=1S/C20H22INO2/c1-4-24-20(23)19(21-18-12-10-15(2)11-13-18)16(3)22-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/p+1
InChIKeyCEQDUKJISULPFE-UHFFFAOYSA-O
XLogP0.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium?
The IUPAC name of [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium (CID 134973235) is [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium.
What is the SMILES notation for [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium?
The canonical SMILES for [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium is CCOC(=O)/C([I+]c1ccc(C)cc1)=C(/C)NCc1ccccc1.
What is the InChIKey of [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium?
The InChIKey is CEQDUKJISULPFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22INO2/c1-4-24-20(23)19(21-18-12-10-15(2)11-13-18)16(3)22-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/p+1.
What are the key properties of [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium?
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium has a molecular weight of 436.31 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium is sourced from PubChem (CID 134973235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).