1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene

C10H8BrCl3O — CID 107657621

IUPAC1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene
SMILESClC/C=C/COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H8BrCl3O/c11-7-5-9(14)10(6-8(7)13)15-4-2-1-3-12/h1-2,5-6H,3-4H2/b2-1+
InChIKeyVYBWTPSTAALJAK-OWOJBTEDSA-N
MW330.44 g/mol
LogP4.93
Rot. Bonds4

About 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene

1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene (PubChem CID 107657621) has the molecular formula C10H8BrCl3O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene.

Molecular Properties

Compound Name1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene
PubChem CID107657621
Molecular FormulaC10H8BrCl3O
Molecular Weight330.44 g/mol
Exact Mass327.88
IUPAC Name1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene
SMILESClC/C=C/COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H8BrCl3O/c11-7-5-9(14)10(6-8(7)13)15-4-2-1-3-12/h1-2,5-6H,3-4H2/b2-1+
InChIKeyVYBWTPSTAALJAK-OWOJBTEDSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene?
The IUPAC name of 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene (CID 107657621) is 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene.
What is the SMILES notation for 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene?
The canonical SMILES for 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene is ClC/C=C/COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene?
The InChIKey is VYBWTPSTAALJAK-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8BrCl3O/c11-7-5-9(14)10(6-8(7)13)15-4-2-1-3-12/h1-2,5-6H,3-4H2/b2-1+.
What are the key properties of 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene?
1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene has a molecular weight of 330.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene is sourced from PubChem (CID 107657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).