[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene

C21H20Br4O2 — CID 19761058

IUPAC[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
SMILESBr/C=C/CCBr.O=C(c1ccc(Br)cc1)c1ccc(OC/C=C/CBr)cc1
InChIInChI=1S/C17H14Br2O2.C4H6Br2/c18-11-1-2-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(19)8-4-13;5-3-1-2-4-6/h1-10H,11-12H2;1,3H,2,4H2/b2-1+;3-1+
InChIKeyKHSNAFPFASIKNO-FOJBITAESA-N
MW624.00 g/mol
LogP7.69
Rot. Bonds8

About [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene

[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene (PubChem CID 19761058) has the molecular formula C21H20Br4O2 and a molecular weight of 624.00 g/mol. Its IUPAC name is [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene.

Molecular Properties

Compound Name[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
PubChem CID19761058
Molecular FormulaC21H20Br4O2
Molecular Weight624.00 g/mol
Exact Mass619.82
IUPAC Name[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
SMILESBr/C=C/CCBr.O=C(c1ccc(Br)cc1)c1ccc(OC/C=C/CBr)cc1
InChIInChI=1S/C17H14Br2O2.C4H6Br2/c18-11-1-2-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(19)8-4-13;5-3-1-2-4-6/h1-10H,11-12H2;1,3H,2,4H2/b2-1+;3-1+
InChIKeyKHSNAFPFASIKNO-FOJBITAESA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.00
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluorophenyl)methanone
CID 19043769
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
CID 70263560
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide
CID 54060885
1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene
CID 18434109
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
CID 54298023
4-(3-bromoprop-2-enoxy)phenol
CID 139939419
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
N'-(4-bromobenzoyl)-4-prop-2-enoxybenzohydrazide
CID 54790852

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene?
The IUPAC name of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene (CID 19761058) is [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene.
What is the SMILES notation for [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene?
The canonical SMILES for [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene is Br/C=C/CCBr.O=C(c1ccc(Br)cc1)c1ccc(OC/C=C/CBr)cc1.
What is the InChIKey of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene?
The InChIKey is KHSNAFPFASIKNO-FOJBITAESA-N. The full InChI is InChI=1S/C17H14Br2O2.C4H6Br2/c18-11-1-2-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(19)8-4-13;5-3-1-2-4-6/h1-10H,11-12H2;1,3H,2,4H2/b2-1+;3-1+.
What are the key properties of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene?
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene has a molecular weight of 624.00 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene is sourced from PubChem (CID 19761058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).