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

C16H16BrClO2 — CID 81476083

IUPAC2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
SMILESCOc1ccc(C(Cl)c2ccc(C)c(Br)c2)cc1OC
InChIInChI=1S/C16H16BrClO2/c1-10-4-5-11(8-13(10)17)16(18)12-6-7-14(19-2)15(9-12)20-3/h4-9,16H,1-3H3
InChIKeySKBKJSKRZUGZFW-UHFFFAOYSA-N
MW355.66 g/mol
LogP5.10
Rot. Bonds4

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

2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene (PubChem CID 81476083) has the molecular formula C16H16BrClO2 and a molecular weight of 355.66 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
PubChem CID81476083
Molecular FormulaC16H16BrClO2
Molecular Weight355.66 g/mol
Exact Mass354.00
IUPAC Name2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
SMILESCOc1ccc(C(Cl)c2ccc(C)c(Br)c2)cc1OC
InChIInChI=1S/C16H16BrClO2/c1-10-4-5-11(8-13(10)17)16(18)12-6-7-14(19-2)15(9-12)20-3/h4-9,16H,1-3H3
InChIKeySKBKJSKRZUGZFW-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
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-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
2-bromo-4-[chloro(phenyl)methyl]-1-methylbenzene
CID 81476239
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-methylbenzene
CID 81476163
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 61081551
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 61082924
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81325192
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
CID 63427689
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene?
The IUPAC name of 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene (CID 81476083) is 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene?
The canonical SMILES for 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene is COc1ccc(C(Cl)c2ccc(C)c(Br)c2)cc1OC.
What is the InChIKey of 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene?
The InChIKey is SKBKJSKRZUGZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO2/c1-10-4-5-11(8-13(10)17)16(18)12-6-7-14(19-2)15(9-12)20-3/h4-9,16H,1-3H3.
What are the key properties of 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene?
2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene has a molecular weight of 355.66 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene is sourced from PubChem (CID 81476083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).