2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene

C16H16BrClO2 — CID 82890864

IUPAC2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
SMILESCOc1ccc(C(Br)c2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C16H16BrClO2/c1-10-4-6-12(18)9-13(10)16(17)11-5-7-14(19-2)15(8-11)20-3/h4-9,16H,1-3H3
InChIKeyMEHMGXCWPZBYEV-UHFFFAOYSA-N
MW355.66 g/mol
LogP5.15
Rot. Bonds4

About 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene

2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene (PubChem CID 82890864) has the molecular formula C16H16BrClO2 and a molecular weight of 355.66 g/mol. Its IUPAC name is 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene.

Molecular Properties

Compound Name2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
PubChem CID82890864
Molecular FormulaC16H16BrClO2
Molecular Weight355.66 g/mol
Exact Mass354.00
IUPAC Name2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
SMILESCOc1ccc(C(Br)c2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C16H16BrClO2/c1-10-4-6-12(18)9-13(10)16(17)11-5-7-14(19-2)15(8-11)20-3/h4-9,16H,1-3H3
InChIKeyMEHMGXCWPZBYEV-UHFFFAOYSA-N
XLogP5.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(3-chloro-4-methylphenyl)methyl]-4-chloro-1-methoxybenzene
CID 104546555
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
4-chloro-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427370
1-bromo-4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-2-chlorobenzene
CID 104546441
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 55197592
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
2-bromo-1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-4-chlorobenzene
CID 114024894
1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene
CID 55197809
1-bromo-5-[bromo-(5-chloro-2-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396538
1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 63435476

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene?
The IUPAC name of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene (CID 82890864) is 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene.
What is the SMILES notation for 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene?
The canonical SMILES for 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene is COc1ccc(C(Br)c2cc(Cl)ccc2C)cc1OC.
What is the InChIKey of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene?
The InChIKey is MEHMGXCWPZBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO2/c1-10-4-6-12(18)9-13(10)16(17)11-5-7-14(19-2)15(8-11)20-3/h4-9,16H,1-3H3.
What are the key properties of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene?
2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene has a molecular weight of 355.66 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene is sourced from PubChem (CID 82890864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).