1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene

C17H18BrClO — CID 63443786

IUPAC1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)Cc2cc(C)ccc2C)c(Cl)c1
InChIInChI=1S/C17H18BrClO/c1-11-4-5-12(2)13(8-11)9-16(18)15-7-6-14(20-3)10-17(15)19/h4-8,10,16H,9H2,1-3H3
InChIKeyNBTBJGTUQTZWDK-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.64
Rot. Bonds4

About 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene

1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene (PubChem CID 63443786) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene
PubChem CID63443786
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)Cc2cc(C)ccc2C)c(Cl)c1
InChIInChI=1S/C17H18BrClO/c1-11-4-5-12(2)13(8-11)9-16(18)15-7-6-14(20-3)10-17(15)19/h4-8,10,16H,9H2,1-3H3
InChIKeyNBTBJGTUQTZWDK-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(2,5-dimethylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443615
2-[2-chloro-2-(2,5-dimethoxyphenyl)ethyl]-1,4-dimethylbenzene
CID 63429457
2-[2-bromo-2-(5-bromo-2-chlorophenyl)ethyl]-1,4-dimethylbenzene
CID 55222581
2-bromo-1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-4-chlorobenzene
CID 107993440
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443659
2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435333
1-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)ethanol
CID 62537711
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863008
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 65311705
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-chlorobenzene
CID 63542411

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene?
The IUPAC name of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene (CID 63443786) is 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene.
What is the SMILES notation for 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene?
The canonical SMILES for 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene is COc1ccc(C(Br)Cc2cc(C)ccc2C)c(Cl)c1.
What is the InChIKey of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene?
The InChIKey is NBTBJGTUQTZWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-11-4-5-12(2)13(8-11)9-16(18)15-7-6-14(20-3)10-17(15)19/h4-8,10,16H,9H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene?
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene has a molecular weight of 353.69 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene is sourced from PubChem (CID 63443786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).