1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

C16H15Br2ClO2 — CID 63443430

IUPAC1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2ccc(Br)cc2Cl)cc1OC
InChIInChI=1S/C16H15Br2ClO2/c1-9-6-14(20-2)15(21-3)8-12(9)16(18)11-5-4-10(17)7-13(11)19/h4-8,16H,1-3H3
InChIKeyWMFFDLKOVSIRNP-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.91
Rot. Bonds4

About 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 63443430) has the molecular formula C16H15Br2ClO2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID63443430
Molecular FormulaC16H15Br2ClO2
Molecular Weight434.56 g/mol
Exact Mass431.91
IUPAC Name1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2ccc(Br)cc2Cl)cc1OC
InChIInChI=1S/C16H15Br2ClO2/c1-9-6-14(20-2)15(21-3)8-12(9)16(18)11-5-4-10(17)7-13(11)19/h4-8,16H,1-3H3
InChIKeyWMFFDLKOVSIRNP-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.91
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-(2,4-dibromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958777
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 65311705
(5-bromo-2-chlorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanol
CID 61081131
1-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319689
(4-bromo-2-chlorophenyl)-(2-bromo-4,5-dimethoxyphenyl)methanol
CID 61086660
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methylbenzene
CID 63439369
(2,4-dibromophenyl)-(4,5-dimethoxy-2-methylphenyl)methanamine
CID 107950473
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319646
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
1-[bromo-(2-bromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63445141

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 63443430) is 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Br)c2ccc(Br)cc2Cl)cc1OC.
What is the InChIKey of 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is WMFFDLKOVSIRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2ClO2/c1-9-6-14(20-2)15(21-3)8-12(9)16(18)11-5-4-10(17)7-13(11)19/h4-8,16H,1-3H3.
What are the key properties of 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 434.56 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63443430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).