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

C16H16BrClO — CID 115369785

IUPAC4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C16H16BrClO/c1-10-4-5-12(8-11(10)2)16(18)14-7-6-13(17)9-15(14)19-3/h4-9,16H,1-3H3
InChIKeyFRMCJXUOTVDNKT-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.40
Rot. Bonds3

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

4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene (PubChem CID 115369785) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
PubChem CID115369785
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C16H16BrClO/c1-10-4-5-12(8-11(10)2)16(18)14-7-6-13(17)9-15(14)19-3/h4-9,16H,1-3H3
InChIKeyFRMCJXUOTVDNKT-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
CID 115369816
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
4-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434154
4-chloro-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427370
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
1-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 105057222
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148
4-bromo-2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427533
4-bromo-1-chloro-2-[chloro-(3,4-dimethoxyphenyl)methyl]benzene
CID 63429005

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene?
The IUPAC name of 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene (CID 115369785) is 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene is COc1cc(Br)ccc1C(Cl)c1ccc(C)c(C)c1.
What is the InChIKey of 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene?
The InChIKey is FRMCJXUOTVDNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-10-4-5-12(8-11(10)2)16(18)14-7-6-13(17)9-15(14)19-3/h4-9,16H,1-3H3.
What are the key properties of 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene?
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 115369785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).