2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene

C16H16BrClO — CID 82890425

IUPAC2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
SMILESCOc1cccc(CC(Br)c2cc(Cl)ccc2C)c1
InChIInChI=1S/C16H16BrClO/c1-11-6-7-13(18)10-15(11)16(17)9-12-4-3-5-14(8-12)19-2/h3-8,10,16H,9H2,1-2H3
InChIKeyJWUIOLFKUDRJOD-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.34
Rot. Bonds4

About 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene

2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene (PubChem CID 82890425) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
PubChem CID82890425
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
SMILESCOc1cccc(CC(Br)c2cc(Cl)ccc2C)c1
InChIInChI=1S/C16H16BrClO/c1-11-6-7-13(18)10-15(11)16(17)9-12-4-3-5-14(8-12)19-2/h3-8,10,16H,9H2,1-2H3
InChIKeyJWUIOLFKUDRJOD-UHFFFAOYSA-N
XLogP5.34
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 ≤ 55.34
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-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4-dichlorobenzene
CID 63444300
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890576
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050350
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443659
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dichlorobenzene
CID 55224657
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443710
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,4-dimethoxybenzene
CID 63441796
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304439
3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene
CID 63440545

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene?
The IUPAC name of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene (CID 82890425) is 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene.
What is the SMILES notation for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene?
The canonical SMILES for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene is COc1cccc(CC(Br)c2cc(Cl)ccc2C)c1.
What is the InChIKey of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene?
The InChIKey is JWUIOLFKUDRJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11-6-7-13(18)10-15(11)16(17)9-12-4-3-5-14(8-12)19-2/h3-8,10,16H,9H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene?
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene has a molecular weight of 339.66 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene is sourced from PubChem (CID 82890425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).