1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene

C23H26Br2O2 — CID 102298902

IUPAC1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(OC/C=C/CBr)cc1)c1ccc(OC/C=C/CBr)cc1
InChIInChI=1S/C23H26Br2O2/c1-23(2,19-7-11-21(12-8-19)26-17-5-3-15-24)20-9-13-22(14-10-20)27-18-6-4-16-25/h3-14H,15-18H2,1-2H3/b5-3+,6-4+
InChIKeyBYZJSGRSDHYCNJ-GGWOSOGESA-N
MW494.27 g/mol
LogP6.67
Rot. Bonds10

About 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene

1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene (PubChem CID 102298902) has the molecular formula C23H26Br2O2 and a molecular weight of 494.27 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
PubChem CID102298902
Molecular FormulaC23H26Br2O2
Molecular Weight494.27 g/mol
Exact Mass492.03
IUPAC Name1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(OC/C=C/CBr)cc1)c1ccc(OC/C=C/CBr)cc1
InChIInChI=1S/C23H26Br2O2/c1-23(2,19-7-11-21(12-8-19)26-17-5-3-15-24)20-9-13-22(14-10-20)27-18-6-4-16-25/h3-14H,15-18H2,1-2H3/b5-3+,6-4+
InChIKeyBYZJSGRSDHYCNJ-GGWOSOGESA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.27
LogP ≤ 56.67
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

2-[4-[2-[4-(2-oxoethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
CID 19379183
1-tert-butyl-4-[(E)-5,5-dimethylhex-2-enoxy]benzene
CID 157186336
1-[(E)-but-2-enoxy]-4-tert-butylbenzene
CID 59776904
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide
CID 53432096
ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
CID 53406809
1-bromo-4-[1-[4-[(E)-4-bromobut-2-enoxy]phenyl]cyclopropyl]benzene
CID 18434109
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
CID 14716637
4-[(E)-4-(4-aminophenoxy)but-2-enoxy]aniline
CID 23321989

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene?
The IUPAC name of 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene (CID 102298902) is 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene is CC(C)(c1ccc(OC/C=C/CBr)cc1)c1ccc(OC/C=C/CBr)cc1.
What is the InChIKey of 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene?
The InChIKey is BYZJSGRSDHYCNJ-GGWOSOGESA-N. The full InChI is InChI=1S/C23H26Br2O2/c1-23(2,19-7-11-21(12-8-19)26-17-5-3-15-24)20-9-13-22(14-10-20)27-18-6-4-16-25/h3-14H,15-18H2,1-2H3/b5-3+,6-4+.
What are the key properties of 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene?
1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene has a molecular weight of 494.27 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene is sourced from PubChem (CID 102298902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).