1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene

C14H20BrClO2 — CID 105057265

IUPAC1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
SMILESCCCCCC(Cl)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C14H20BrClO2/c1-4-5-6-7-12(16)10-8-14(18-3)11(15)9-13(10)17-2/h8-9,12H,4-7H2,1-3H3
InChIKeyAWJKJCAOWTUDCR-UHFFFAOYSA-N
MW335.67 g/mol
LogP5.33
Rot. Bonds7

About 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene

1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene (PubChem CID 105057265) has the molecular formula C14H20BrClO2 and a molecular weight of 335.67 g/mol. Its IUPAC name is 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
PubChem CID105057265
Molecular FormulaC14H20BrClO2
Molecular Weight335.67 g/mol
Exact Mass334.03
IUPAC Name1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
SMILESCCCCCC(Cl)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C14H20BrClO2/c1-4-5-6-7-12(16)10-8-14(18-3)11(15)9-13(10)17-2/h8-9,12H,4-7H2,1-3H3
InChIKeyAWJKJCAOWTUDCR-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.67
LogP ≤ 55.33
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-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene
CID 114246943
1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 105056855
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63435046
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
2-(1-chlorodecyl)-1-methoxy-4-methylbenzene
CID 65428310
1-(4-bromo-2,5-dimethoxyphenyl)-2-ethylhexan-1-ol
CID 105057112
2-(1-chloropentyl)-1,4-dimethoxybenzene
CID 61084308
1-(2-bromo-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 43491693
4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
CID 63434571
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
CID 114753647
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-2-propylpentan-1-amine
CID 105056755

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene (CID 105057265) is 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene is CCCCCC(Cl)c1cc(OC)c(Br)cc1OC.
What is the InChIKey of 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene?
The InChIKey is AWJKJCAOWTUDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO2/c1-4-5-6-7-12(16)10-8-14(18-3)11(15)9-13(10)17-2/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene?
1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene has a molecular weight of 335.67 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 105057265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).