4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene

C15H13Br2ClO2 — CID 115369844

IUPAC4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(Br)cc2OC)cc1Cl
InChIInChI=1S/C15H13Br2ClO2/c1-19-13-6-3-9(7-12(13)18)15(17)11-5-4-10(16)8-14(11)20-2/h3-8,15H,1-2H3
InChIKeyLMKXGMCJBFNBPC-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.60
Rot. Bonds4

About 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene

4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene (PubChem CID 115369844) has the molecular formula C15H13Br2ClO2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
PubChem CID115369844
Molecular FormulaC15H13Br2ClO2
Molecular Weight420.53 g/mol
Exact Mass417.90
IUPAC Name4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(Br)cc2OC)cc1Cl
InChIInChI=1S/C15H13Br2ClO2/c1-19-13-6-3-9(7-12(13)18)15(17)11-5-4-10(16)8-14(11)20-2/h3-8,15H,1-2H3
InChIKeyLMKXGMCJBFNBPC-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.60
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

4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methylbenzene
CID 63439369
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 55197592
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
4-bromo-2-[bromo-(4-methoxy-3-methylphenyl)methyl]-1-chlorobenzene
CID 63442964
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2,3-dichlorobenzene
CID 63439370
1,4-dibromo-2-[bromo-(3-bromo-4-methoxyphenyl)methyl]benzene
CID 63438155
1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 63439016
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477672
4-(1-bromo-2,2-difluoroethyl)-2-chloro-1-methoxybenzene
CID 103514473
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-chloro-2-methoxybenzene
CID 63435485

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene?
The IUPAC name of 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene (CID 115369844) is 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene is COc1ccc(C(Br)c2ccc(Br)cc2OC)cc1Cl.
What is the InChIKey of 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene?
The InChIKey is LMKXGMCJBFNBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO2/c1-19-13-6-3-9(7-12(13)18)15(17)11-5-4-10(16)8-14(11)20-2/h3-8,15H,1-2H3.
What are the key properties of 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene?
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene has a molecular weight of 420.53 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 115369844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).