4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene

C16H24BrClO — CID 63434571

IUPAC4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
SMILESCCCCCCCC(Cl)c1cc(Br)ccc1OCC
InChIInChI=1S/C16H24BrClO/c1-3-5-6-7-8-9-15(18)14-12-13(17)10-11-16(14)19-4-2/h10-12,15H,3-9H2,1-2H3
InChIKeyVKXBUOGCVWGGLV-UHFFFAOYSA-N
MW347.72 g/mol
LogP6.49
Rot. Bonds9

About 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene

4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene (PubChem CID 63434571) has the molecular formula C16H24BrClO and a molecular weight of 347.72 g/mol. Its IUPAC name is 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
PubChem CID63434571
Molecular FormulaC16H24BrClO
Molecular Weight347.72 g/mol
Exact Mass346.07
IUPAC Name4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
SMILESCCCCCCCC(Cl)c1cc(Br)ccc1OCC
InChIInChI=1S/C16H24BrClO/c1-3-5-6-7-8-9-15(18)14-12-13(17)10-11-16(14)19-4-2/h10-12,15H,3-9H2,1-2H3
InChIKeyVKXBUOGCVWGGLV-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.72
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
CID 55200436
2-(1-chlorodecyl)-1-methoxy-4-methylbenzene
CID 65428310
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene
CID 63434482
1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
CID 105057265
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
1-(5-bromo-2-ethoxyphenyl)-N,2-diethylhexan-1-amine
CID 43493531
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene?
The IUPAC name of 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene (CID 63434571) is 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene.
What is the SMILES notation for 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene?
The canonical SMILES for 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene is CCCCCCCC(Cl)c1cc(Br)ccc1OCC.
What is the InChIKey of 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene?
The InChIKey is VKXBUOGCVWGGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClO/c1-3-5-6-7-8-9-15(18)14-12-13(17)10-11-16(14)19-4-2/h10-12,15H,3-9H2,1-2H3.
What are the key properties of 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene?
4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene has a molecular weight of 347.72 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene is sourced from PubChem (CID 63434571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).