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

C16H16BrClO — CID 63519198

IUPAC4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene
SMILESCOc1ccc(CC(Cl)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C16H16BrClO/c1-11-9-13(17)5-8-15(11)16(18)10-12-3-6-14(19-2)7-4-12/h3-9,16H,10H2,1-2H3
InChIKeyVLKGAIGVNLVMRL-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.29
Rot. Bonds4

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

4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene (PubChem CID 63519198) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene
PubChem CID63519198
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene
SMILESCOc1ccc(CC(Cl)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C16H16BrClO/c1-11-9-13(17)5-8-15(11)16(18)10-12-3-6-14(19-2)7-4-12/h3-9,16H,10H2,1-2H3
InChIKeyVLKGAIGVNLVMRL-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

4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-chlorobenzene
CID 63542411
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene
CID 63520582
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
4-bromo-N-[1-(4-methoxyphenyl)propan-2-yl]-2-methylaniline
CID 43508695
[1-(4-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propyl]hydrazine
CID 105310534
4-bromo-2-[1-chloro-2-(4-chlorophenyl)ethyl]-1-methoxybenzene
CID 63427444
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054
4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
CID 63434623
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 55149546
2-chloro-4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1-methylbenzene
CID 63520416
1-[2-(3-bromophenyl)-1-chloroethyl]-2,4-dimethylbenzene
CID 63430097

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene?
The IUPAC name of 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene (CID 63519198) is 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene?
The canonical SMILES for 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene is COc1ccc(CC(Cl)c2ccc(Br)cc2C)cc1.
What is the InChIKey of 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene?
The InChIKey is VLKGAIGVNLVMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11-9-13(17)5-8-15(11)16(18)10-12-3-6-14(19-2)7-4-12/h3-9,16H,10H2,1-2H3.
What are the key properties of 4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene?
4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-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-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene is sourced from PubChem (CID 63519198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).