1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene

C13H17BrO2 — CID 104663298

IUPAC1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccccc1/C=C/CCBr
InChIInChI=1S/C13H17BrO2/c1-15-10-11-16-13-8-3-2-6-12(13)7-4-5-9-14/h2-4,6-8H,5,9-11H2,1H3/b7-4+
InChIKeyVLHFZSURGPMNOH-QPJJXVBHSA-N
MW285.18 g/mol
LogP3.51
Rot. Bonds7

About 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene

1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene (PubChem CID 104663298) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene.

Molecular Properties

Compound Name1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene
PubChem CID104663298
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccccc1/C=C/CCBr
InChIInChI=1S/C13H17BrO2/c1-15-10-11-16-13-8-3-2-6-12(13)7-4-5-9-14/h2-4,6-8H,5,9-11H2,1H3/b7-4+
InChIKeyVLHFZSURGPMNOH-QPJJXVBHSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-enyl)-2-ethoxybenzene
CID 79602930
1-(4-bromobut-1-enyl)-2-ethylbenzene
CID 170497012
4-(2-ethoxyphenyl)but-3-en-1-amine
CID 76997332
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
N-(2-methoxyethyl)-3-(2-methoxyphenyl)prop-2-en-1-amine
CID 78918220
2-(4-bromobut-1-enyl)benzenethiol
CID 170496899
1-[(E)-but-1-enyl]-2-propoxybenzene;methane
CID 159219180
(E)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 15330930
(Z)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 11789784
2-bromo-1-ethenyl-3-(2-methoxyethoxy)benzene
CID 118268661
1-[(E)-3-methoxyprop-1-enyl]-2-phenylmethoxybenzene
CID 141153836
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene?
The IUPAC name of 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene (CID 104663298) is 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene.
What is the SMILES notation for 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene?
The canonical SMILES for 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene is COCCOc1ccccc1/C=C/CCBr.
What is the InChIKey of 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene?
The InChIKey is VLHFZSURGPMNOH-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-15-10-11-16-13-8-3-2-6-12(13)7-4-5-9-14/h2-4,6-8H,5,9-11H2,1H3/b7-4+.
What are the key properties of 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene?
1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene has a molecular weight of 285.18 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene is sourced from PubChem (CID 104663298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).