1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene

C17H18BrClO — CID 63542728

IUPAC1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C(Br)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H18BrClO/c1-11-4-5-13(8-12(11)2)9-16(18)15-7-6-14(19)10-17(15)20-3/h4-8,10,16H,9H2,1-3H3
InChIKeyYQIUYOUUDNNJIT-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.64
Rot. Bonds4

About 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene

1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene (PubChem CID 63542728) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
PubChem CID63542728
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C(Br)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H18BrClO/c1-11-4-5-13(8-12(11)2)9-16(18)15-7-6-14(19)10-17(15)20-3/h4-8,10,16H,9H2,1-3H3
InChIKeyYQIUYOUUDNNJIT-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-(4-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63018032
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
CID 63441842
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,4-dimethoxybenzene
CID 63441796
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene
CID 55197809
4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63439211
1-(4-bromo-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 115370058
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene?
The IUPAC name of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene (CID 63542728) is 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene.
What is the SMILES notation for 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene?
The canonical SMILES for 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene is COc1cc(Cl)ccc1C(Br)Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene?
The InChIKey is YQIUYOUUDNNJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-11-4-5-13(8-12(11)2)9-16(18)15-7-6-14(19)10-17(15)20-3/h4-8,10,16H,9H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene?
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-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-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene is sourced from PubChem (CID 63542728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).