[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate

C18H14BrIO4 — CID 134167976

IUPAC[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate
SMILESO=C(OC/C(Br)=C(\I)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14BrIO4/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10H,11-12H2/b16-15+
InChIKeyJWPQJTGQKMKCIA-FOCLMDBBSA-N
MW501.11 g/mol
LogP4.74
Rot. Bonds6

About [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate

[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate (PubChem CID 134167976) has the molecular formula C18H14BrIO4 and a molecular weight of 501.11 g/mol. Its IUPAC name is [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate
PubChem CID134167976
Molecular FormulaC18H14BrIO4
Molecular Weight501.11 g/mol
Exact Mass499.91
IUPAC Name[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate
SMILESO=C(OC/C(Br)=C(\I)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14BrIO4/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10H,11-12H2/b16-15+
InChIKeyJWPQJTGQKMKCIA-FOCLMDBBSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.11
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
CID 172688243
CID 172688243
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
4-(benzoyloxymethyl)penta-2,4-dienyl benzoate
CID 135032871
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171
(2-oxo-2-phenylsulfanylethyl) benzoate
CID 86227789
phenacyl 4-aminobenzoate
CID 781350
benzyl benzoate
CID 2345
CID 158970570
CID 158970570
bromomethyl benzoate;thiirane
CID 175312292
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557

Frequently Asked Questions

What is the IUPAC name of [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate?
The IUPAC name of [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate (CID 134167976) is [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate.
What is the SMILES notation for [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate?
The canonical SMILES for [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate is O=C(OC/C(Br)=C(\I)COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate?
The InChIKey is JWPQJTGQKMKCIA-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H14BrIO4/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10H,11-12H2/b16-15+.
What are the key properties of [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate?
[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate has a molecular weight of 501.11 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate is sourced from PubChem (CID 134167976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).