4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene

C16H16BrClO — CID 63434623

IUPAC4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Cl)Cc2ccc(Br)cc2)cc1C
InChIInChI=1S/C16H16BrClO/c1-11-9-13(5-8-16(11)19-2)15(18)10-12-3-6-14(17)7-4-12/h3-9,15H,10H2,1-2H3
InChIKeyBXUKYYXZIQESOR-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.29
Rot. Bonds4

About 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene

4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene (PubChem CID 63434623) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
PubChem CID63434623
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Cl)Cc2ccc(Br)cc2)cc1C
InChIInChI=1S/C16H16BrClO/c1-11-9-13(5-8-16(11)19-2)15(18)10-12-3-6-14(17)7-4-12/h3-9,15H,10H2,1-2H3
InChIKeyBXUKYYXZIQESOR-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.29
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

2-(4-bromophenyl)-1-(4-methoxy-3-methylphenyl)ethanol
CID 61081846
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
4-bromo-2-[1-chloro-2-(4-chlorophenyl)ethyl]-1-methoxybenzene
CID 63427444
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
4-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434154
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
1-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054
4-[1-chloro-2-(4-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284003
4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene
CID 63519198
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
CID 55200198
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene?
The IUPAC name of 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene (CID 63434623) is 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene is COc1ccc(C(Cl)Cc2ccc(Br)cc2)cc1C.
What is the InChIKey of 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene?
The InChIKey is BXUKYYXZIQESOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11-9-13(5-8-16(11)19-2)15(18)10-12-3-6-14(17)7-4-12/h3-9,15H,10H2,1-2H3.
What are the key properties of 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene?
4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene has a molecular weight of 339.66 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 63434623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).