1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene

C16H16BrClO2 — CID 106863008

IUPAC1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene
SMILESCOc1ccc(OC)c(C(Br)c2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H16BrClO2/c1-10-4-6-12(14(18)8-10)16(17)13-9-11(19-2)5-7-15(13)20-3/h4-9,16H,1-3H3
InChIKeyWMPQFOJPMFHVMT-UHFFFAOYSA-N
MW355.66 g/mol
LogP5.15
Rot. Bonds4

About 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene

1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene (PubChem CID 106863008) has the molecular formula C16H16BrClO2 and a molecular weight of 355.66 g/mol. Its IUPAC name is 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene
PubChem CID106863008
Molecular FormulaC16H16BrClO2
Molecular Weight355.66 g/mol
Exact Mass354.00
IUPAC Name1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene
SMILESCOc1ccc(OC)c(C(Br)c2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H16BrClO2/c1-10-4-6-12(14(18)8-10)16(17)13-9-11(19-2)5-7-15(13)20-3/h4-9,16H,1-3H3
InChIKeyWMPQFOJPMFHVMT-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

1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
1-[bromo-(2,5-dimethylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443615
2-[bromo-(4-bromo-2-methylphenyl)methyl]-1,4-dimethoxybenzene
CID 63437065
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 65311705
1-(2-chloro-4-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)-N-methylmethanamine
CID 62504560
1-[bromo-(2,5-dimethylphenyl)methyl]-2,4-dimethoxybenzene
CID 63442063
(4-bromo-2-chlorophenyl)-(2-methoxy-5-methylphenyl)methanamine
CID 43805331
1-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443237
5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296664
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443786

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene (CID 106863008) is 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene is COc1ccc(OC)c(C(Br)c2ccc(C)cc2Cl)c1.
What is the InChIKey of 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene?
The InChIKey is WMPQFOJPMFHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO2/c1-10-4-6-12(14(18)8-10)16(17)13-9-11(19-2)5-7-15(13)20-3/h4-9,16H,1-3H3.
What are the key properties of 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene?
1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-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 1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106863008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).