1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene

C19H18Br2O — CID 18434109

IUPAC1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene
SMILESBrC/C=C/COc1ccc(C2(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H18Br2O/c20-13-1-2-14-22-18-9-5-16(6-10-18)19(11-12-19)15-3-7-17(21)8-4-15/h1-10H,11-14H2/b2-1+
InChIKeyLAZGFZKVDKMIBW-OWOJBTEDSA-N
MW422.16 g/mol
LogP5.86
Rot. Bonds6

About 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene

1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene (PubChem CID 18434109) has the molecular formula C19H18Br2O and a molecular weight of 422.16 g/mol. Its IUPAC name is 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene
PubChem CID18434109
Molecular FormulaC19H18Br2O
Molecular Weight422.16 g/mol
Exact Mass419.97
IUPAC Name1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene
SMILESBrC/C=C/COc1ccc(C2(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H18Br2O/c20-13-1-2-14-22-18-9-5-16(6-10-18)19(11-12-19)15-3-7-17(21)8-4-15/h1-10H,11-14H2/b2-1+
InChIKeyLAZGFZKVDKMIBW-OWOJBTEDSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.16
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
CID 19761058
1-prop-2-enoxy-4-[1-(4-prop-2-enoxyphenyl)cyclopentyl]benzene
CID 23117522
1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
CID 102298902
1-bromo-4-[4-(2-fluorophenoxy)but-2-enoxy]benzene
CID 54064212
1-bromo-4-(4-prop-2-enoxyphenyl)benzene
CID 71426317
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole
CID 54407903
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769
4-(3-bromoprop-2-enoxy)phenol
CID 139939419
1-[(4-bromophenoxy)methyl]cyclobutan-1-amine
CID 84708806
1-[(4-bromophenoxy)methyl]cyclohexan-1-amine
CID 84715279
N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide
CID 53432096

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene?
The IUPAC name of 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene (CID 18434109) is 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene?
The canonical SMILES for 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene is BrC/C=C/COc1ccc(C2(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene?
The InChIKey is LAZGFZKVDKMIBW-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H18Br2O/c20-13-1-2-14-22-18-9-5-16(6-10-18)19(11-12-19)15-3-7-17(21)8-4-15/h1-10H,11-14H2/b2-1+.
What are the key properties of 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene?
1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene has a molecular weight of 422.16 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene is sourced from PubChem (CID 18434109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).