4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene

C17H18Br2O — CID 115369884

IUPAC4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
SMILESCOc1cc(Br)ccc1C(Br)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H18Br2O/c1-11(2)12-4-6-13(7-5-12)17(19)15-9-8-14(18)10-16(15)20-3/h4-11,17H,1-3H3
InChIKeyWWCLALXEHNYRMP-UHFFFAOYSA-N
MW398.14 g/mol
LogP6.07
Rot. Bonds4

About 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene

4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene (PubChem CID 115369884) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
PubChem CID115369884
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
SMILESCOc1cc(Br)ccc1C(Br)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H18Br2O/c1-11(2)12-4-6-13(7-5-12)17(19)15-9-8-14(18)10-16(15)20-3/h4-11,17H,1-3H3
InChIKeyWWCLALXEHNYRMP-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 56.07
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-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
CID 115369844
4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
CID 115369852
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398
1,4-dibromo-2-[bromo-(3-bromo-4-methoxyphenyl)methyl]benzene
CID 63438155
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-chloro-2-methoxybenzene
CID 63435485
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721
4-[1-bromo-1-(4-bromo-2-methoxyphenyl)propan-2-yl]pyridine
CID 115370365
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methylbenzene
CID 63439369
(1R,2S)-1-amino-1-(4-bromo-2-methoxyphenyl)propan-2-ol
CID 130727947

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene?
The IUPAC name of 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene (CID 115369884) is 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene is COc1cc(Br)ccc1C(Br)c1ccc(C(C)C)cc1.
What is the InChIKey of 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene?
The InChIKey is WWCLALXEHNYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-11(2)12-4-6-13(7-5-12)17(19)15-9-8-14(18)10-16(15)20-3/h4-11,17H,1-3H3.
What are the key properties of 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene?
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene has a molecular weight of 398.14 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 115369884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).