4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene

C12H14BrClO — CID 115402053

IUPAC4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)ccc1OC/C=C/Cl
InChIInChI=1S/C12H14BrClO/c1-9(2)11-8-10(13)4-5-12(11)15-7-3-6-14/h3-6,8-9H,7H2,1-2H3/b6-3+
InChIKeyDAVLMFTVSVVIQV-ZZXKWVIFSA-N
MW289.60 g/mol
LogP4.70
Rot. Bonds4

About 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene

4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene (PubChem CID 115402053) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
PubChem CID115402053
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)ccc1OC/C=C/Cl
InChIInChI=1S/C12H14BrClO/c1-9(2)11-8-10(13)4-5-12(11)15-7-3-6-14/h3-6,8-9H,7H2,1-2H3/b6-3+
InChIKeyDAVLMFTVSVVIQV-ZZXKWVIFSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 78937109
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
CID 115403064
(1R)-1-[4-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 102946834
1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
CID 60907332
[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60878117
(1R)-1-[2-(3-chloroprop-2-enoxy)-5-methylphenyl]ethanol
CID 78931075
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
(4-bromo-2-propan-2-ylphenoxy)boronic acid
CID 172686139
(1S)-1-[2-(3-chloroprop-2-enoxy)phenyl]ethanol
CID 78931441

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene?
The IUPAC name of 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene (CID 115402053) is 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene is CC(C)c1cc(Br)ccc1OC/C=C/Cl.
What is the InChIKey of 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene?
The InChIKey is DAVLMFTVSVVIQV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-9(2)11-8-10(13)4-5-12(11)15-7-3-6-14/h3-6,8-9H,7H2,1-2H3/b6-3+.
What are the key properties of 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene?
4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene has a molecular weight of 289.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene is sourced from PubChem (CID 115402053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).